Molecular Shape, Capacitance, and Chemical Hardness

International Journal of Quantum Chemistry

Volumn 77, Issue 1, 2000, Pages 358-366

  Sabin, John R ^a   Trickey, S B ^a   Apell, S Peter ^b,c   Oddershede, J ^d  

^a University of Florida ^*  (United States)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^c DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^d UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

Hardness; Nanoscale capacitance; Reactivity density functional theory; Softness

Indexed keywords

EID: 0001579175     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)77:1<358::AID-QUA35>3.0.CO;2-D     Document Type: Article

References (30)

1. Pearson, R. G. Chemical Hardness; Wiley-VCH: Weinheim, 1997.
2. Pearson, R. G. J Am Chem Soc 1963, 85, 3533.
3. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Phys Rev Lett 1982, 49, 1691.
4. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
5. Parr, R. G.; Pearson, R. G. J Am Chem Soc 1983, 105, 7512.
6. Huheey, J. E. J Phys Chem 1965, 69, 3284.
7. Evans, R. S.; Huheey, J. E. Chem Phys Lett 1973, 19, 114.
8. Ray, N. K.; Samuels, L.; Parr, R. G. J Chem Phys 1979, 70, 3680.
9. Komorowski, L. Chem Phys 1987, 114, 55.
10. Gázquez, J. L.; Ortiz, E. J Chem Phys 1984, 81, 2741.
11. Perdew, J. P. Phys Rev B 1988, 37, 6175.
12. Iafrate, G. J.; Hess, K.; Krieger, J. B.; Macucci, M. Phys Rev B 1995, 52, 10737.
13. Perdew, J. P.; Levy, M. Phys Rev Lett 1983, 51, 1884.
14. Perdew, J. P. In Density Functional Methods in Physics, Vol. 123; NATO Advanced Study Institute, Series B: Physics; Dreizler, R. M.; da Providencia, J., Eds; Plenum: New York, 1985.
15. Slater, J. C.; Wood, J. H. Int J Quant Chem 1971, S-4, 3.
16. Janak, J. F. Phys Rev B 1978, 18, 7165.
17. Slater, J. C. The Self-Consistent Field for Molecules and Solids - Quantum Theory of Molecules and Solids, Vol. 4; McGraw-Hill: New York, 1974.
18. Berkowitz, M.; Ghosh, S. K.; Parr, R. G. J Am Chem Soc 1985, 107, 6811.
19. Komorowski, L. Chem Phys Lett 1987, 134, 536.
20. Penzar, Z.; Ekardt, W. Phys Rev B 1988, 38, 4273; Z Phys D 1990, 17, 69.
21. Penzar, Z.; Ekardt, W. Phys Rev B 1988, 38, 4273; Z Phys D 1990, 17, 69.
22. de Heer, W. A. Rev Mod Phys 1993, 65, 611.
23. Lipparini, E.; Stringari, S. Z Phys D 1991, 18, 193.
24. Osborn, J. A. Phys Rev 1945, 67, 351.
25. Stoner, E. C. Phil Mag 1945, 36, 803.
26. Herzberg, G. Spectra of Diatomic Molecules, 2nd ed.; Van Nostrand Reinhold: New York, 1950.
27. Hueey, J. E. Inorganic Chemistry, 2nd ed.; Harper and Row: New York, 1978.
28. Apell, S. P.; Trickey, S. B.; Sabin, J. R. Phys Rev A 1998, 58, 4616.
29. Gázquez, J. L.; Mártinez, A.; Méndez, F. J Phys Chem 1993, 97, 4059.
30. Wilke, S.; Cohen, M. H.; Scheffler, M. Phys Rev Lett 1996, 77, 1560.