A density functional study of the ionisation potentials and electron affinities of small NixSn clusters with x = 1-4

Computational Materials Science

Volumn 25, Issue 3, 2002, Pages 363-370

  Finetti, M ^a   Ottavianelli, E E ^a   Pis Diez, R ^b   Jubert, A H ^b  

^a Facultad De Ciencias Exactas   (Argentina)

^b FACULTAD DE CIENCIAS EXACTAS   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CATALYST ACTIVITY; ELECTRIC CHARGE; IONIZATION; MATERIALS SCIENCE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

ELECTRON AFFINITY;

NICKEL ALLOYS;

EID: 0036827660     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(02)00240-9     Document Type: Article

References (19)

1. Finetti M., Ottavianelli E.E., Pis Diez R., Jubert A.H. Comp. Mat. Sci. 20:2001;57.
2. Yoshida S., Fuke K. J. Chem. Phys. 111:1999;3880.
3. Ganteför G., Gausa M., Meiwes-Broer K.H., Lutz H.O. Z. Phys. D. 12:1989;405.
4. Wang B., Molina L.M., López M.J., Rubio A., Alonso J.A., Stott M.J. Ann. Physik. 7:1998;107.
5. Jackson P., Dance I.G., Fischer K.J., Willet G.D., Gadd G.E. Int. J. Mass Spectrom. Ion Processes. 157/158:1996;329.
6. Cisneros G.A., Castro M., Salahub D.R. Int. J. Quantum Chem. 75:1999;847.
7. Hohenberg P., Kohn W. Phys. Rev. 136B:1964;864.
8. Kohn W., Sham L.J. Phys. Rev. 140B:1965;1133.
9. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecules. 1989;Oxford University Press, New York.
10. Baerends E.J., Ellis D.E., Ros P. Chem. Phys. 2:1973;41.
11. Versluis L., Ziegler T. J. Chem. Phys. 88:1988;322.
12. te Velde G., Baerends E.J. J. Comp. Phys. 99:1992;84.
13. Fonseca Guerra C., Snijders J.G., te Velde G., Baerends E.J. Theor. Chem. Acc. 99:1998;391.
14. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.
15. Perdew J.P. Ziesche P., Eschring H. Electronic Structure of Solids'91. 1991;Akademie Verlag, Berlin.
16. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
17. Moore C.E. Atomic energy levels. Natl. Bur. Stand. Circ. 467:1952.
18. Miller T.M., Miller A.E.S., Lineberger W.C. Phys. Rev. A. 33:1987;3558.
19. M.C. Michelini, R. Pis Diez, A.H. Jubert, unpublished results.