Accurate and efficient determination of chemisorption energies using pseudopotentials

Surface Science

Volumn 427-428, Issue , 1999, Pages 11-14

  Walter, Eric J ^a   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; DISSOCIATION; MOLECULAR STRUCTURE; OXYGEN; PROBABILITY DENSITY FUNCTION; RHODIUM;

AB INITIO DENSITY FUNCTIONAL THEORY CALCULATIONS; PSEUDOPOTENTIALS;

CHEMISORPTION;

EID: 4244052086     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(99)00225-3     Document Type: Article

References (13)

1. Hohenberg P., Kohn W. Phys. Rev. 136:1964;B864.
2. Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133.
3. Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Rev. Mod. Phys. 64:1992;1045.
4. Kleinman L., Bylander D.M. Phys. Rev. Lett. 48:1982;1425.
5. N.J. Ramer, A.M. Rappe, Phys. Rev. B, submitted.
6. Rappe A.M., Rabe K.M., Kaxiras E., Joannopoulos J.D. Phys. Rev. B. 41:1990;1227.
7. Bachelet G.B., Hamann D.R., Schlüter M. Phys. Rev. B. 26:1982;4199.
8. Perdew J., Zunger A. Phys. Rev. B. 23:1981;5048.
9. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;18.
10. White J.A., Bird D.M. Phys. Rev. B. 50:1994;4954.
11. M. Pederson, private communication.
12. Becke A.D. J. Chem. Phys. 97:1992;9173.
13. Chase M.W. Jr., Davies C.A., Downey J.R. Jr., Frurip D.J., McDonald R.A., Syverud A.N. J. Phys. Chem. Ref. Data. 11:(Suppl. 2):1982.