POLYATOMIC-ION AND
CLUSTER DEPOSITION ON SURFACES
1. “Chemistry and Phase Transitions from Hypervelocity Impacts”, C.T.
White, S.B. Sinnott, J. W. Mintmire, D.W. Brenner and D.H. Robertson,
International Journal of Quantum Chemistry: Quantum Chemistry Symposium 28,
128-137 (1994).
2. “Polymerization Via Cluster-Solid Surface Impacts: Molecular
Dynamics Simulations”, L. Qi and S.B. Sinnott, Journal of Physical Chemistry
B 101, 6883-6890 (1997).
3. “Use of empirical many-body potentials in the simulation of cluster
impacts on surfaces”, L. Qi and S.B. Sinnott, Applications of Accelerators in
Research and Industry: Proceedings of the Fourteenth International
Conference, AIP Conference Proceedings 392 (American Institute of Physics
Press, Woodbury, NY, 1997), pp. 487-490.
4. “Thin Film Growth as a Result of Cluster-Surface Collisions:
Computational Simulations”, L. Qi and S.B. Sinnott, in Thin Films-Structure
and Morphology, Eds. R. C. Commarata, E.H. Chason, T.L. Einstein and E.D.
Williams, MRS Symposia Proceedings No. 441 (Materials Research Society, Pittsburgh,
PA, 1997), pp. 515-520.
5. “Generation of 3D Hydrocarbon Thin Films Via Organic Molecular
Cluster Collisions”, L. Qi and S.B. Sinnott, Surface Science 398, 195-202
(1998).
6. “Effect of Cluster Size on the Reactivity of Organic Molecular
Clusters: Atomistic Simulations”, L. Qi and S.B. Sinnott, Nuclear Instruments
and Methods in Physics Research B 140, 39-46 (1998).
7. “Atomistic Simulations of Organic Thin Film Deposition Via
Hyperthermal Velocity Impacts”, L. Qi and S.B. Sinnott, Journal of Vacuum
Science and Technology A 16, 1293-1296 (1998).
8. “Effect of Surface Reactivity on the Nucleation of Hydrocarbon Thin
Films Through Molecular-Cluster Beam Deposition”, L. Qi, W.L. Young and S.B.
Sinnott, Surface Science 426, 83-91 (1999).
9. “Polyethylene Thin-Film Growth Via Cluster-Surface Collisions”, T.A.
Plaisted, J.D. Zahrt, W.L. Young, L. Qi and S.B. Sinnott, Applications of
Accelerators in Research and Industry: Proceedings of the Fifteenth
International Conference, AIP Conference Proceedings 475 (American Institute
of Physics Press, Woodbury, NY, 1999), pp. 387-390.
10. “Modeling Condensed-Phase Chemistry with Analytic Potentials: Application
to Hydrocarbon Cluster Dynamics”, S.B. Sinnott, L. Qi, O.A. Shenderova, D.W.
Brenner, in Chapter 1 of Volume IV of ADVANCES IN CLASSICAL TRAJECTORY
METHODS, Molecular Dynamics of Clusters, Surfaces, Liquids, and Interfaces,
Ed. W. Hase (JAI Press, Inc., Stamford, CT, 1999), pp. 1-26.
11. “Effects of Unique Ion Chemistry on Thin-Film Growth by Plasma-Surface
Interactions”, M.B.J. Wijesundara, L. Hanley, B. Ni and S.B. Sinnott,
Proceedings of the National Academy of Science, USA 97, 23-27 (2000).
12. “Quantifying the Effect of Polyatomic Ion Structure on Thin-Film Growth:
Experiment and Molecular Dynamics Simulations”, M.B.J. Wijesundara, Y. Ji, B.
Ni, S.B. Sinnott, and L. Hanley, Journal of Applied Physics 88, 5004-5016
(2000).
13. “Comparison of Growth of Hydrocarbon Thin Films by Molecular-Beam and
Cluster-Beam Deposition: Atomistic Simulations”, T.A. Plaisted, B. Ni, J.D.
Zahrt and S.B. Sinnott, Thin Solid Films 381, 73-83 (2001).
14. “Hydrocarbon Thin Films Produced From Adamantine-Diamond Surface
Deposition: Molecular Dynamics Simulations”, T.A. Plaisted and S.B. Sinnott,
Journal of Vacuum Science and Technology A 19, 262-266 (2001).
15. “The Growth and Modification of Materials via Low Energy Ion-Surface
Processing”, L. Hanley and S.B. Sinnott, Surface Science 500, 500-522 (2002).
16. “Study of Angular Influence of C3H5+ Ion
Deposition on Polystyrene Surfaces Using Molecular Dynamics Simulations”, I.
Jang, B.Ni, and S.B Sinnott, Journal of Vacuum Science and Technology A 20,
564-568 (2002).
17. “Thin-Film Nucleation through Molecular Cluster Beam Deposition:
Comparison of Tight-Binding and Many-Body Empirical Potential Molecular
Dynamics Simulations”, Y. Hu, S. Shen, L. Liu, S.-Y. Wu, C. Jayanthi, and
S.B. Sinnott, Journal of Chemical Physics 116, 6738-6744 (2002).
18. “Effect of Surface Structure on the Results of C3H5+
Deposition on Polymers: Predictions from Molecular Dynamics Simulations”, I.
Jang, R. Phillips and S.B. Sinnott, Journal of Applied Physics 92, 3363-3367
(2002).
19. “Molecular Dynamics Investigation of Angle Effects on the Deposition of
Molecular Clusters”, Y. Hu and S.B. Sinnott, Nuclear Instruments and Methods
in Physics Research B 195, 329-338 (2002).
20. “Angle and Bonding Effects on Cluster-Surface Deposition”, Y. Hu and S.B.
Sinnott, Surface Science 526, 230-242 (2003).
21. “Modification of Carbon Nanotube Polymer-Matrix Composites through
Polyatomic-Ion Beam Deposition: Predictions from Molecular Dynamics
Simulations”, Y. Hu, I. Jang, and S.B. Sinnott, Composites Science and
Technology 63, 1663-1669 (2003). (invited article).
22. “Molecular Dynamics Simulations of Polyatomic-Ion Beam Deposition Induced
Chemical Modification of Carbon Nanotube/Polymer Composites”, Y. Hu and S.B.
Sinnott, Journal of Materials Chemistry 14, 719-729 (2004)
23. “Dependence of Plasma-Induced Modification of Polymer Surfaces on
Polyatomic Ion Chemistry ”, I. Jang, S.B. Sinnott, Applied Physics Letters
84, 5118-5120 (2004).
24. “Nanostructure of Fluorocarbon Films Deposited on Polystyrene from
Hyperthermal C3F5+ Ions”, F.A. Akin, I.
Jang, M.L. Schlossman, S.B. Sinnott, M.B.J. Wijesundara, G. Zajac, E.R.
Fuoco, M. Li, A. Tikhonov, S. V. Pingali, A.T. Wroble, Y. Choi, L. Hanley,
Journal of Physical Chemistry B 108, 9656-9664 (2004).
25. “Molecular Dynamics Simulations of the Chemical Modification of
Polystyrene through CxFy+ Beam Deposition”,
I. Jang and S.B. Sinnott, Journal of Physical Chemistry B 108, 18993-19001
(2004).
26. "Computational investigation of the chemical modification of
polystyrene through fluorocarbon and hydrocarbon ion beam deposition”, W.-D.
Hsu, I. Jang and S.B. Sinnott, Chemistry of Materials 18, 914-921 (2006).
27. "Morphology of Polythiophene Films Produced vai Surface
Polymerization by Ion-Assisted Deposition: A Combined Experimental and
Computational Study", S. Tepavcevic, W.-D. Hsu, S.B. Sinnott, and L.
Hanley in Conjugated Organic Materials - Synthesis, Structure, Device and
Applications, edited by Z. Bao, A.B. Chwang, L. Loo, and R.A. Segalman
(Mater. Res. Soc. Symp. Proc. 937E, Warrendale, PA, 2006), Paper number
0937-M03-19.
28. "Chemical modification of the poly(vinylidene
fluoride-trifluoroethylene) copolymer surface through fluorocarbon ion beam
deposition", W.-D. Hsu, I. Jang, and S.B. Sinnott, Journal of Vacuum
Science and Technology A 25, 1084-1092 (2007).
29. "Mechanistic studies of surface polymerization by ion-assisted
deposition", W.-D. Hsu, S. Tepavcevic, L. Hanley and S.B. Sinnott,
Journal of Physical Chemistry C 111, 4199-4208 (2007).
30. "Combined Computational and Experimental Study of Ar Beam Induced
Defect Formation in Graphite", S. Pregler, T. Hayakawa, H. Yasumatsu, T.
Kondow, and S.B. Sinnott, Nuclear Instruments and Methods in Physics Research
B 262, 240-248 (2007).
31. "Ar beam modification of nanotube-based composites using molecular
dynamics simulations, S.K. Pregler, B. Jeong, and S.B. Sinnott, Composite
Science and Technology 68, 2049-2055 (2008).
CARBON NANOTUBE SYSTEMS
1. “Properties of Novel Fullerene Tubule Structures: A Computational
Study”, S.B. Sinnott, C.T. White and D.W. Brenner, in Science and Technology
of Fullerene Materials, Eds. P. Bernier, D.S. Bethune, L.Y. Chiang, T.W.
Ebbesen, R.M. Metzger and J.W. Mintmire, MRS Symposia Proceedings No. 359
(Materials Research Society, Pittsburgh, PA, 1995), pp. 241-246.
2. “Mechanical Properties of Nanotubule Fibers and Composites
Determined From Theoretical Calculations and Simulations”, S.B. Sinnott, O.A.
Shenderova, C.T. White, D.W. Brenner, Carbon 36, 1-9 (1998).
3. “Interactions of Carbon-Nanotubule Proximal Probe Tips with Diamond
and Graphene”, A. Garg, J. Han and S.B. Sinnott, Physical Review Letters 81,
2260-2264 (1998).
4. “Effect of chemical functionalization on the mechanical properties
of carbon nanotubes”, A. Garg and S.B. Sinnott, Chemical Physics Letters 295,
273-278 (1998).
5. “Molecular Dynamics Simulations of the Filling and Decorating of
Carbon Nanotubules”, Z. Mao, A. Garg and S.B. Sinnott, Nanotechnology 10,
273-277 (1999).
6. “Molecular Dynamics of Carbon Nanotubule Proximal Probe Tip-Surface
Contacts”, A. Garg and S. B. Sinnott, Physical Review B 60, 13786-13791
(1999).
7. “Model of Carbon Nanotube Growth Through Chemical Vapor Deposition”,
S.B. Sinnott, R. Andrews, D. Quan, A.M. Rao, Z. Mao, E.C. Dickey and F.
Derbyshire, Chemical Physics Letters 315, 25-39 (1999).
8. “A Computational Study of Molecular Diffusion and Dynamic Flow
Through Carbon Nanotubes”, Z. Mao and S.B. Sinnott, Journal of Physical
Chemistry B 104, 4618-4624 (2000).
9. “Chemical Functionalization of Carbon Nanotubes Through Energetic
Radical Collisions”, B. Ni and S.B. Sinnott, Physical Review B 61,
R16343-R16346 (2000).
10. “Tribological Properties of Carbon Nanotube Bundles Predicted from
Atomistic Simulations”, B. Ni and S.B. Sinnott, Surface Science 487, 87-96
(2001).
11. “Separation of Organic Molecular Mixtures in Carbon Nanotubes and
Bundles: Molecular Dynamics Simulations”, Z. Mao and S.B. Sinnott, Journal of
Physical Chemistry B 105, 6916-6924 (2001).
12. “Mechanical and Tribological Properties of Carbon Nanotubes Investigated
with Atomistic Simulations”, B. Ni and S.B. Sinnott, in Nanotubes and Related
Materials, MRS Proceedings No. 633 (Materials Research Society, Pittsburgh, PA,
2001), pp. A17.3.1-A17.3.5.
13. “Sorption of Butane on Carbon Multiwall Nanotubes at Room Temperature”,
J. Hilding, E.A. Grulke, S.B. Sinnott, D. Qian, R. Andrews and M. Jagtoyen,
Langmuir 17, 7540-7544 (2001).
14. “Carbon Nanotubes: Synthesis, Properties and Applications”, S.B. Sinnott
and R. Andrews, Critical Reviews in Solid State
and Materials Sciences 26, 145-249 (2001). (invited review article)
15. “Chemical Functionalization and Modification of Carbon Nanotubes through
Ion Bombardment”, B. Ni and S.B. Sinnott, Applications of Accelerators in
Research and Industry: Proceedings of the Sixteenth International Conference,
Applications of Accelerators in Research and Industry: Proceedings of the
Sixteenth International Conference, AIP Conference Proceedings 576 (American Institute
of Physics
Press, Melville,
NY, 2001),
pp. 959-962.
16. “A Combined Computational and Experimental Study of Ion Bombardment of
Carbon Nanotube Bundles”, B. Ni, R. Andrews, D. Jacques, D. Qian, M.B.J.
Wijesundara, Y. Choi, L. Hanley, and S.B. Sinnott, Journal of Physical
Chemistry B 105, 12719-12725 (2001).
17. “Compression of Carbon Nanotubes Filled with C60, CH4
or Ne: Predictions from Molecular Dynamics Simulations”, B. Ni, S.B. Sinnott,
P.T. Mikulski, and J.A. Harrison, Physical Review Letters 88, 205505 (2002).
18. “Chemical Functionalization of Carbon Nanotubes: A Review”, S.B. Sinnott,
Journal of Nanoscience and Nanotechnology 2, 113-123 (2002). (invited
review article)
19. “Computational Studies of Carbon Nanotube-Based Membranes and New
Materials”, S.B. Sinnott, Z. Mao and K.-H. Lee, Computer Modeling in
Engineering and Sciences 3, 575-588 (2002). (invited article)
20. “Predictions of a Spiral Diffusion Path for Nonspherical Organic
Molecules in Carbon Nanotubes”, Z. Mao and S.B. Sinnott, Physical Review
Letters 89, 278301 (2002).
21. “Computational Methods in Designing Ceramic Materials: Carbon Nanotubes”,
S.B. Sinnott, A. Garg, B. Ni and Y. Hu in Proceedings of CIMTEC 2002, 10th
International Ceramics Congress and 3rd Forum on New Materials, Part A,
Section A-Fundamentals of Structure, Property, Reaction, and Unit Processes
of Advanced Ceramic Systems, Ed. P. Vincenzini, (Florence, Italy, July 14-18,
2002), pp. 147-158.
22. “Molecular Dynamics Simulations of the Modification of Carbon Nanotubes
by Ion Beam Deposition”, Y. Hu and S.B. Sinnott, in Chapter 14 of the
Proceedings of the 2002 International Conference on Computational Engineering
& Sciences (ICES’02), Ed. S.N. Atluri and D.W. Pepper, published on CDROM
titled Advances in Computational Engineering & Sciences by Tech Science
Press, (Reno, Nevada, July 31-August 2, 2002).
23. “Molecular Dynamics Predictions for Chemical Modification of
‘Nanopeapods’ via Ion Beam Deposition”, Y. Hu, D.L. Irving, and S.B. Sinnott,
Published on CDROM titled 2003 Third IEEE Conference on Nanotechnology,
IEEE-NANO 2003 Proceedings, San Francisco, California, August 12-14, 2003.
24. “Computational Study of the Non-Equilibrium Flow of Gases through Carbon
Nanotubes”, K.-H. Lee and S.B. Sinnott, Published on CDROM titled 2003 Third
IEEE Conference on Nanotechnology, IEEE-NANO 2003 Proceedings, San Francisco,
California, August 12-14, 2003.
25. “Molecular Dynamics Simulation Study of Carbon Nanotube Welding under
Electron Beam Irradiation”, I. Jang, S.B.
Sinnott, D. Danailov, and P. Keblinski, Nano Letters 4, 109-114 (2004).
26. “Localization and Quantization in Covalently-Bonded Carbon Nanotube
Junctions”, F. Cleri, P. Keblinski, I. Jang,
S.B. Sinnott, Physical Review B 69, 121412 (2004).
27. “Interaction of Functionalized Benzene Molecules with Carbon Nanopores”,
D.L. Irving, S.B. Sinnott, A. Lindner, Chemical Physics Letters 389, 96-100
(2004). Corrigendum 392, 567 (2004).
28. “Computational Studies of Non-Equilibrium Molecular Diffusion through
Carbon Nanotubes”, K.-H. Lee and S.B. Sinnott, Journal of Physical Chemistry
B 108, 9861-9870 (2004).
29. “Tribology of Oriented Carbon Nanotube Layers: Large Frictional
Anisotropy and Super Adhesive Behavior”, P.L. Dickrell, W.G. Sawyer, D.W.
Hahn, S.B. Sinnott, B. Yurdumakan, A. Dhinojwala, N.R. Raravikar, L.S.
Schadler, and P.M. Ajayan, Tribology Letters 18, 59-62 (2005).
30. “Deformation of Filled Carbon Nanotubes”, H. Trotter, R. Phillips, Y. Hu,
B. Ni, S.B. Sinnott, P. Mikulski, and J.A. Harrison, Journal of Nanoscience
and Nanotechnology 5, 536-541 (2005).
31. “Deflection of Nanotubes in Response to External Atomic Collisions”,
K.-H. Lee, P. Keblinski, and S.B. Sinnott, Nano Letters 5, 263-268 (2005).
32. “Equilibrium and Non-Equilibrium Transport of Oxygen in Carbon
Nanotubes”, K.-H. Lee and S.B. Sinnott, Nano Letters 5, 793-798 (2005).
33. “Comparison of CH4 and O2 Transport Through Opened
Carbon Nanotubes: Predictions From Molecular Dynamics Simulations”, K.-H. Lee
and S.B. Sinnott, International Journal for Multiscale Computational
Engineering 3, 379-391 (2005).
34. “Ion Separation using a Y-Junction Carbon Nanotube”, J.H. Park,
S.B. Sinnott, and N.R. Aluru, Nanotechnology 17, 895-900 (2006).
35. "Ion Bombardment Induced Modification of Carbon Nanopeapods: A
Computational Study", Y. Hu, D.L. Irving, and S.B. Sinnott, Chemical
Physics Letters 422, 137-141 (2006).
36. "Molecular Dynamics Simulations of Electron and Ion Beam Irradiation
of Multiwalled Carbon Nanotubes: The Effects of Failure by Inner Tube
Sliding", S. Pregler and S.B. Sinnott, Physical Review B 73, 224106
(2006).
37. "Investigation of the Influence of Thermostat Configurations on the
Mechanical Properties of Carbon Nanotubes in Molecular Dynamics
Simulations", S.-J. Heo and S.B. Sinnott, Journal of Nanoscience and
Nanotechnology 7, 1525-1529 (2007).
38. "Tensile Mechanical Behavior of Hollow and Filled Carbon Nanotubes
Under Tension or Combined Tension-Torsion", B.-W. Jeong, J.-K. Kim, and
S.B. Sinnott, Applied Physics Letters 90, 023102 (2007).
39. "Elastic Torsional Response s of Carbon Nanotube Systems",
B.-W. Jeong, J.-K. Kim, and S.B. Sinnott, Journal of Applied Physics 101,
084309 (2007).
40. "Multiscale-Failure Criteria of Carbon Nanotubes under Biaxial
Tension-Torsion Loading", B. Jeong, J.-K. Lim, and S.B. Sinnott,
Nanotechnology 18, 485715 (2007).
41. "Torsional stiffening of carbon nanotube systems", B. Jeong,
J.-K. Lim and S.B. Sinnott, Applied Physics Letters 91, 093102 (2007).
42. “Tuning the torsional properties
of carbon nanotube systems with axial prestress”, B. Jeong,
J.-K. Lim, and S.B. Sinnott, Applied Physics Letters 92, 253114 (2008).
43. “Computational
investigation of the mechanical properties of nanomaterials”, S.-J. Heo and
S.B. Sinnott, Diamond and Related Materials 18, 438-442 (2009).
GENERAL NANOTECHNOLOGY
1. “Surface Patterning by Atomically-Controlled
Chemical Forces: Molecular Dynamics Simulations”, S.B. Sinnott, R.J. Colton,
C.T. White, and D.W. Brenner, Surface Science 316, L1055-L1060 (1994).
2. “Simulated Engineering of Nanostructures”, D.W. Brenner, S.B.
Sinnott, J.A. Harrison and O.A. Shenderova, Nanotechnology 7,1-7 (1996).
3. “Atomistic Simulations of the Nanometer-Scale Indentation of Thin
Films”, S.B. Sinnott, R.J. Colton, C.T. White, O.A. Shenderova, D.W. Brenner,
and J.A. Harrison, Journal of Vacuum Science and Technology A 15, 936-940
(1997).
4. “Virtual Design and Analysis of Nanometer-Scale Sensor and Device
Components”, D.W. Brenner, J.D. Schall, J.P. Mewkill, O.A. Shenderova, and
S.B. Sinnott, Journal of the British Interplanetary Society 51, 137-144
(1998).
5. “Computational Studies of Nanometer Scale Systems”, D.L. Irving and
S.B. Sinnott, Handbook of Computational Nanotechnology, Ed. M. Rieth and
Wolfram Schommers (American Scientific Publishers, Stevens Ranch, California)
Volume 8, Chapter 1, pp. 1-42. (invited article).
6. “Carbon Nanotubes as Nanoelectromechanical Systems
Components”, S.B. Sinnott and N. Aluru,
Chapter 13 in Carbon Nanotechnology: Recent Developments in Chemistry,
Physics, Materials Science and Device Applications, Ed. by L. Dai (Elsevier
B.V., Amsterdam, The Netherlands, 2006), pp. 361-488.
TRIBOLOGY
1. “Molecular Dynamics Simulation of Atomic-Scale Adhesion,
Deformation, Friction, and Modification of Diamond Surfaces”, J.A. Harrison,
S.B. Sinnott, C.T. White, D.W. Brenner and R.J. Colton, H.-J. Guentherodt et
al. (Eds.), Forces in Scanning Probe Methods (Kluwer Academic Publishers, The
Netherlands, 1995), pp.175-181.
2. “Theory of Atomic-Scale Friction”, S.B. Sinnott, Chapter 12 in
Volume 2 of Handbook of Nanostructured Materials and Nanotechnology, Ed. H.
Nalwa, (Academic Press, San Diego,
CA, 2000), pp. 571-618. (The Handbook of
Nanostructured Materials and Nanotechnology, Volumes 1-5, received the 1999
Award of Excellence in Engineering Handbooks from the Association of American
Publishers).
3. “Computational Modeling of Nanometer-Scale Tribology”, S.-J. Heo,
S.B. Sinnott, D.W. Brenner, and J.A. Harrison, Chapter 13 in Nanotribology
and Nanomechanics: An Introduction, Ed. by B. Bhushan (Springer-Verlag,
Heidelberg, Germany, 2005) pp. 623-691.
4. “Computer Simulations of Nanometer-Scale Indentation and Friction”,
S.B. Sinnott, S.-J. Heo, D.W. Brenner, and J.A. Harrison, included in the
Handbook on Nanotechnology, 2nd Edition, Ed. by B. Bhushan (Springer-Verlag, Heidelberg, Germany,
2007), pp. 1051-1106.
5. "Effect of Sliding Rate on Friction in Polytetrafluoroethylene
(PTFE)", P.R. Barry, I. Jang, S.B. Sinnott, and S.R. Phillpot,
Proceedings of the Third International Conference on Multiscale Materials
Modeling, Freiburg, Germany, September 18-22, 2006.
6. "Effect of Molecular Interactions on Carbon Nanotube Friction",
S.-J. Heo and S.B. Sinnott, Journal of Applied Physics 102, 064307 (2007).
7. "Effect of Simulation Conditions on Friction in
Polytetrafluoroethylene (PTFE)", P.R. Berry, B. Jeong, J.-K. Lim, and
S.B. Sinnott, Journal of Computer-Aided Materials Design 14, 239-246 (2007).
8. "Sliding orientation effects on the tribological properties of
polytetrafluoroethylene", I. Jang, D.L. Burris, P.L. Dickrell, P.R.
Barry, C. Santos, S.S. Perry, S.R. Phillpot, S.B. Sinnott, and W.G. Sawyer,
Journal of Applied Physics 102, 123509 (2007).
9. "First principles study of static potential energy surfaces of MoS2
and MoO3", T. Liang, W.G. Sawyer, S.S. Perry, S.B. Sinnott,
and S.R. Phillpot, Physical Review B 77, 104105 (2008).
10. "Effect of sliding orientation on the tribological properties of
polyethylene in molecular dynamics simulations", S.-J. Heo, W.G. Sawyer,
S.S. Perry, S.R. Phillpot, and S.B. Sinnott, Journal of Applied Physics 103,
083502 (2008).
11. "Integrating experimental and simulation length and time scales in
mechanistic studies of friction", W.G. Sawyer, S.S. Perry, S.R.
Phillpot, and S.B. Sinnott, Journal of Physics. Condensed Matter 20, 354012
(2008). (invited review article)
12. “Effect of normal load
on polytetrafluoroethylene tribology”, P. Barry, P. Chiu, S.S. Perry, W.G.
Sawyer, S.R. Phillpot, and S.B. Sinnott, Journal of Physics: Condensed Matter
21, 144201 (2009).
13. “Temperature dependence
of friction under cryogenic conditions”, X. Zhao, S.R. Phillpot, W.G. Sawyer,
S.B. Sinnott, and S.S. Perry, Physical Review Letters (in press).
METAL AND CERAMIC
INTERFACES, DEFECTS, AND PROPERTIES
1.
“Corrected Effective-Medium Study of Metal-Surface Relaxation”, S.B. Sinnott,
M.S. Stave, T.J. Raeker and A.E. DePristo, Physical Review B 44, 8927-8941
(1991).
2. “Ab-Initio Calculations of Rigid-Body
Displacements at the Sigma 5 (210) Tilt Grain Boundary in TiO2”,
S.B. Sinnott, R.F. Wood, and S.J. Pennycook, Physical Review B 61,
15645-15648 (2000).
3. “Quantum Effects in Metallic Overlayer Epitaxy”, S.B. Sinnott, R.F.
Wood, J.-H. Cho, and Z. Zhang, Japanese Journal of Applied Physics 39,
4302-4306 (2000).
4. “Preferred crystallographic orientation relationships of nickel
films deposited on (100) cubic-zirconia substrates,” E.C. Dickey, Y. Ma,
Bagiyono, G.D. Lian, S.B. Sinnott, T. Wagner, Thin Solid Films, 372, 37-44
(2000).
5. “Atomic Scale Analysis of Cubic
Zirconia Grain Boundaries”, E.C. Dickey, X. Fan, M. Yong, S.B. Sinnott and
S.J. Pennycook, MRS Symposia Proceedings No. 589, (Materials Research
Society, Pittsburgh, PA, 2001), pp.323-328.
6. “Ab-initio Calculations of Pristine and Doped
Sigma 5 (310)[001] ZrO2
Grain Boundaries”, Z. Mao, S.B. Sinnott, and E.C. Dickey, Journal of the
American Ceramic Society 85, 1594-1600 (2002).
7.
“Metal-Ceramic Interfacial Structures and Their Relationship to Atomic- and
Meso-Scale Properties”, S.B. Sinnott and E.C. Dickey, Materials Science and
Engineering R 43, 1-59 (2003). (invited review article)
8. “Building a Better
Unit Cell: Applications to the Ag(111)/GaAs(110) System”, D.L. Irving, R.F.
Wood and S.B. Sinnott, Journal of Physics. Condensed Matter 16, 4661-4676
(2004).
9. “Defect Formation Energies of Neutral Defects in TiO2”, J. He
and S.B. Sinnott, Journal of the American Ceramic Society 88, 737-741 (2005).
10. "Relative Stabilities of Multilayers of Ag on GaAs and GaSb
Determined from Ab Initio Calculations", D.L. Irving, S.B. Sinnott and
R.F. Wood, Physical Review B 74, 195403 (2006).
11. "Charged Defect Formation Energies in TiO2 using the
Supercell Approximation", J. He, M.W. Finnis, E.C. Dickey, and S.B.
Sinnott, Advances in Science and Technology 45, 1-8 (2006).
12. "Atomic-Level Simulation of Ferroelectricity in Oxides: Current
Status and Opportunities", S.R. Phillpot, S.B. Sinnott, and A.
Asthagiri, Annual Reviews in Materials Research 37, 239-270 (2007).
13. "Prediction of
High-Temperature Point Defect Formation in TiO2 from Combined Ab
Initio and Thermodynamic Calculations", J. He, R.K. Behera, M. Finnis,
E.C. Dickey, S.R. Phillpot, and S.B. Sinnott, Acta Materialia 55, 4325-4337
(2007).
14. "Thermal transport properties of uranium dioxide by molecular
dynamics simulations", T. Watanabe, S.B. Sinnott, J.S. Tulenko, R.W.
Grimes, P.K. Schelling, and S.R. Phillpot, Journal of Nuclear Materials 375,
388-396 (2008).
15. "Structure of cubic bismuth oxide from simulation and
crystallographic analysis", D.S. Aidhy, J.C. Nino, S.B. Sinnott, E.D.
Wachsman, and S.R. Phillpot, Journal of the American Ceramic Society 91,
2349-2356 (2008).
16. “Coupling of surface
relaxation and polarization in PbTiO3 from atomistic simulations”,
R.K. Behera, B.B. Hinojosa, S.B. Sinnott, A.R. Asthagiri, and S.R. Phillpot,
Journal of Physics: Condensed Matter 20, 395004 (2008).
17. “Stability of defects
and defect clusters in LiNbO3 from density functional theory
calculations”, H. Xu, D. Lee, J. He, S.B. Sinnott, V. Gopalan, V. Dierolf,
and S.R. Phillpot, Physical Review B 78, 174103 (2008).
18. “Vacancy-ordered
structure of cubic bismuth oxide from simulation and crystallographic
analysis”, D.S. Aidhy, J.C. Nino, S.B. Sinnott, E.D. Wachsman, and S.R.
Phillpot, Journal of the American Ceramic Society 91, 2349-2356 (2008).
19. “Energetics of point
defect formation in uranium dioxide from electronic-structure calculations”,
P. Nerikar, T. Watanabe, S.R. Phillpot, and S.B. Sinnott, Journal of Nuclear
Materials 384, 61-69 (2009).
20. “Towards an
atomistically informed fuel performance code: Thermal properties using
FRAPCON and molecular dynamics simulations”, D.A. Vega, T. Watanabe, S.B.
Sinnott, S.R. Phillpot, and J.S. Tulenko, Nuclear Technology 165, 308-312
(2009).
21. “Morphology and growth
modes of metal-oxides deposited on SrTiO3”, J.L. Wohlwend, R.K.
Behera, S.R. Phillpot, and S.B. Sinnott, Surface Science 603, 872-879 (2009).
22. “Thermal transport in
off-stochiometric uranium dioxide by atomic level simulation”, T. Watanabe,
S.G. Srivilliputhur, P.K. Schelling, J.S. Tulenko, S.B. Sinnott, and S.R.
Phillpot”, Journal of the American Ceramic Society (in press).
23. “Structure of d-Bi2O3 from density functional theory: A systematic
crystallographic analysis”, D.S. Aidhy, S.B. Sinnott, E.D. Wachsman, S.R.
Phillpot, and J.C. Nino, Journal of Solid State Chemistry (in press).
24. “A computational study
of SrTiO3 thin film deposition: Morphology and growth modes”, J.L.
Wohlwend, C.N. Boswell, S.R. Phillpot, and S.B. Sinnott, Journal of Materials
Research (in press).
CLUSTERS AND MICELLES
1. “Density Functional Study of the Bonding in Small Silicon Clusters”,
R. Fournier, S.B. Sinnott and A.E. DePristo, Journal of Chemical Physics 97,
4149-4161 (1992).
2. "Morphology and Mechanical Properties of Surfactant Aggregates at
Water-Silica Interfaces: Molecular Dynamics Simulations", K. Shah, P.
Chiu, M. Jain, J. Fortes, B. Moudgil, S.B. Sinnott, Langmuir 21, 5337-5342
(2005).
3. "Comparison of Morphology and Mechanical Properties of Surfactant
Aggregates at Water-Silica and Water-Graphite Interfaces from Molecular
Dyanmics Simulations", K. Shah, P. Chiu, and S.B. Sinnott, Journal of
Colloid and Interface Science 296, 342-349 (2006).
4. "Ab Initio Molecular Dynamics Study of Methanol Adsorption on Copper
Clusters", W.-D. Hsu, M. Ichihashi, T. Kondow, and S.B. Sinnott, Journal
of Physical Chemistry A 111, 441-449 (2007).
5. “Computational and
experimental study of phase separation in pentacene:C60 mixtures”,
Y. Zheng, S.K. Pregler, J.D. Myers, J. Ouyang, S.B. Sinnott and J. Xue”,
Journal of Vacuum Science and Technology B 27, 169-179 (2009).
OPTICAL PROPERTIES OF MATERIALS
1. “Near Infrared Display Materials”, P.H. Holloway, M. Davidson, N.
Shepherd, A. Kale, W. Glass, B. Harrison, T. Foley, J. Reynolds, K. Schanze,
J. Boncella, S. Sinnott and D. Norton, Proceedings of Conference 5080 on
Cockpit Displays X, Orlando, Florida, April 21-25, 2003 (SPIE, Bellingham,
WA, 2003).
2. "Computational Study of Steric Effects on the Optical
Properties of Oligomers", D.L. Irving, B.D. Devine and S.B. Sinnott,
Journal of Luminescence 126, 278-288 (2007).
METHODOLOGY DEVELOPMENT
1. “Exploration of Two-Body Approximations to the Kinetic-Exchange-Correlation
Energy”, S. B. Sinnott, C.L. Kelchner and A.E. DePristo, Journal of Chemical
Physics 99, 1816-1823 (1993).
2. “Second Generation Reactive Empirical Bond Order (REBO) Potential
Energy Expression for Hydrocarbons”, D.W. Brenner, O.A. Shenderova, J.A.
Harrison, Steven J. Stewart, Boris Ni, S.B. Sinnott, Journal of Physics:
Condensed Matter 14, 783-802 (2002).
3. “Constant Temperature Molecular Dynamics Simulations of Energetic
Particle-Solid Collisions: Comparison of Different Temperature Control
Methods”, Y. Hu and S.B. Sinnott, Journal of Computational Physics 200,
251-266 (2004).
4. “A Reactive Empirical Bond Order Potential for Hydrocarbon-Oxygen
Interactions”, B. Ni, K.-H. Lee, and S.B. Sinnott, Journal of Physics:
Condensed Matter 16, 7261-7275 (2004).
5.
"Charge-Optimized Many Body (COMB) Potential for the Si/SiO2
System", J. Yu, S.B. Sinnott, S.R. Phillpot, Physical Review B 75,
085311 (2007).
6.
"High-fidelity Potential for the Simulation of Polymorphs of SiO2",
J. Yu, S.R. Phillpot, and S.B. Sinnott, Physical Review B 75, 233203 (2007).
7.
"Optimized Many Body Potential for fcc Metals", J. Yu, S.B.
Sinnott, and S.R. Phillpot, Phhilosophical Magazine Letters 89, 136-144
(2009).
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Last Update: April 20, 2009
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of Florida
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