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 (in press).
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).
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) (in press). (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 (in press).
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. "Orientation effects on polymer tribology", W.G. Sawyer, S.S.
Perry, S.R. Phillpot, and S.B. Sinnott, Journal of Physics. Condensed
Matter (in review).
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
(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).
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 (in review).
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