Hierarchical modeling of C and Si nano-cluster nucleation utilizing quantum and statistical mechanics

Journal of Computer-Aided Materials Design

Volumn 6, Issue 2, 1999, Pages 337-347

  Johnson, Gregory A ^a   Ghoniem, Nasr M ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; COMPUTER SIMULATION; HIERARCHICAL SYSTEMS; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; NUCLEATION; QUANTUM THEORY; SILICON; STATISTICAL MECHANICS;

KINETIC EQUATIONS; MULTI-SCALE MODELS; NANOCLUSTER NUCLEATIONS; REACTION RATE THEORY;

NANOSTRUCTURED MATERIALS;

EID: 0033315347     PISSN: 09281045     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1008765331797     Document Type: Article

References (35)

1. Schwab, S.T., Paul, P.P. and Pan, Y. M., Mater. Sci. Eng., AA204 (1995) 197.
2. Yamamoto, T. and Mazumder, J., Nano-struct. Materials, 7 (1996) 305.
3. Huber, C.A., In Goldstein, A.N. (Ed.) Handbook of Nanophase Materials, Marcel Dekker Inc., New York, NY, 1997, pp. 317-337.
4. Norris, D.J., Sacra, A., Murray, C.B. and Bawendi, M.G., Phys. Rev. Lett., E72 (1994) 2612.
5. Rao, N. et al., Plasma Chem. Plasma Processing, 15 (1995) 581.
6. Atkins, P.W., Physical Chemistry, 2nd ed., W.H. Freeman and Co., New York, NY, 1982.
7. Seinfeld, J.H. and Pandis, S.N., Atmospheric Chemistry and Physics; From Air Pollution to Climate Change, John Wiley & Sons, New York, NY, 1998.
8. Stucky, G.D., Naval Res. Rev., 3 (1991) 28.
9. Robinson, P.J. and Holbrook, K.A., Unimolecular Reactions, John Wiley & Sons, New York, NY, 1972.
10. Senkan, S.M., Adv. Chem. Eng., 18 (1992) 95.
11. Westmoreland, P.R. et al., AIChE J., 32 (1986) 1971.
12. Dean, A.M. and Westmoreland, P.R., Int. J. Chem. Kinetics, 19 (1987) 207.
13. Kassel, L.S., The Kinetics of Homogeneous Gas Reactions, The Chemical Catalog Company, Inc., 1932.
14. Kassel, L.S., J. Phys. Chem., 32 (1928) 225.
15. Kassel, L.S., J. Phys. Chem., 32 (1928) 1065.
16. Kassel, L.S., Proc. Natl. Acad. Sci. USA, 14 (1928) 23.
17. Glasstone, S. et al., The Theory of Rate Processes, McGraw-Hill Book Co., New York, NY, 1941.
18. Present, R.D., Kinetic Theory of Gases, McGraw-Hill Book Co., 1958.
19. Vicanek, M. and Ghoniem, N.M., J. Comp. Phys., 100 (1992) 1.
20. Stone, C.A., Vicanck, M. and Ghoniem, N.M., J. Comp. Phys., 104 (1993) 451.
21. Lowe, J.P., Quantum Chemistry, 2nd ed., Academic Press, New York, NY, 1993.
22. Park, D.A., Introduction to the Quantum Theory, McGraw-Hill Book Co., New York, NY, 1964.
23. Schmidt, M.W. et al., J. Comput. Chem., 14 (1993) 1347.
24. McLeanand, A.D. and Chandler, G.S., J. Chem. Phys., 72 (1980 (5639).
25. Stewart, J.J.P., J. Comput. Chem., 10 (1989) 209.
26. Gardiner Jr., W.C. and Troe, J., In Gardiner Jr., WC. (Ed.) Combustion Chemistry, Springer-Verlag, New York, NY, 1984, pp. 173-196.
27. Weast, R.C., CRC Handbook of Chemistry and Physics, 61st ed., CRC Press, Cleveland, OH, 1981.
28. Perry, R.H. and Chilton, C.H., Chemical Engineers' Handbook, 5th ed., McGraw-Hill Book Co., 1973.
29. Radhakrishnan, K. and Hindmarsh, A.C., Description and Use of LSODE, the Livermore Solver for Ordinary Differential Equations, Lawrence Livermore National Laboratory Report UCRL-ID-113855, NASA Reference Publication 1327, 1993.
30. Atkins, P.W., Molecular Quantum Mechanics, Oxford University Press, Oxford, 1986.
31. Pople, J.A. and Beveridge, D., Approximate Molecular Orbital Theory, McGraw-Hill Book Co., 1970.
32. Olander, D.R., Fundamental Aspects of Nuclear Reactor Fuel Elements, 39-40, Technical Information Center, Energy Research and Development Administration, 1976.
33. Tersoff, J., Phys. Rev. Lett., 61 (1988) 2879.
34. Rao, N. et al., J. Mater. Res., 10 (1995) 2073.
35. Rao, N., Girshick, S., Heberlein, J., McMurry, P., Jones, S., Hansen, D. and Micheel, B., Plasma Chem. Plasma Processing, 15 (1995) 581.