Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 374, Issue 29, 2010, Pages 2994-2998

  Li, Chong ^a   Wang, Fei ^a   Li, S F ^a   Sun, Q ^a   Jia, Yu ^a  

^a ZHENGZHOU UNIVERSITY   (China)

Author keywords

Ab initio atomistic thermodynamics; Cu2O(111) surfaces; Gibbs free energy; Reconstruction; Surface vacancy formation energies

Indexed keywords

COPPER OXIDES; ELECTRONIC PROPERTIES; FREE ENERGY; GIBBS FREE ENERGY; IMAGE RECONSTRUCTION; MAGNETIC MOMENTS; MORPHOLOGY;

AB INITIO; ATOMISTIC THERMODYNAMICS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; FORMATION ENERGIES; O VACANCIES; STM IMAGES; SURFACE VACANCIES;

CALCULATIONS;

EID: 77953290982     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2010.05.029     Document Type: Article

References (28)

1. Kunze J., Maurice V., Klein L.H., Strehblow H.-H., and Marcus P. J. Phys. Chem. B 105 (2001) 4263
2. Poizot P., Laruelle S., Grugeon S., Dupont L., and Tarascon J.M. Nature 407 (2000) 496
3. Solomon E.I., Jones P.M., and May J.A. Chem. Rev. 93 (1993) 2623
4. Zhou R., Yu T., Jiang X., Chen F., and Zheng X. Appl. Surf. Sci. 148 (1999) 263
5. Didziulis S.V., Butcher K.D., Cohen S.L., and Solomon E.I. J. Am. Chem. Soc. 111 (1989) 7110
6. Hara M., Kondo T., Komoda M., Ikeda S., Shinohara K., Tanaka A., Kondo J.N., and Domen K. Chem. Commum. (1998) 357
7. Soon A., Todorova M., Delley B., and Stampfl C. Phys. Rev. B 75 (2007) 125420
8. Soon A., Todorova M., Delley B., and Stampfl C. Surf. Sci. 601 (2007) 5809
9. Soon A., Cui X.-Y., Delley B., Wei S.-H., and Stampfl C. Phys. Rev. B 79 (2009) 035205
10. Fernández-García M., Conesa J.C., Bagus P.S., Rubio J., and Illas F. J. Chem. Phys. 101 (1994) 10134
11. Jiang Y., Adams J.B., and Sun D. J. Phys. Chem. B 108 (2004) 12851
12. Soon A., Sohnel T., and Idriss H. Surf. Sci. 579 (2005) 131
13. Islam M.M., Diawara B., Maurice V., and Marcus P. J. Mol. Struct.: Theochem 903 (2009) 41
14. Schulz K.H., and Cox D.F. Phys. Rev. B 43 (1991) 1610
15. Schulz K.H., and Cox D.F. Surf. Sci. 262 (1992) 318
16. Deng X.Y., Herrnaz T., Weis C., Bluhm H., and Salmeron M. J. Phys. Chem. C 112 (2008) 9668
17. Matsumoto T., Bennett R.A., Stone P., Yamada T., Domen K., and Bowker M. Surf. Sci. 471 (2001) 225
18. Önsten A., Göthelid M., and Karlsson U.O. Surf. Sci. 603 (2009) 257
19. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169 and references therein
20. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
21. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
22. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396
23. Monkhorst H.J., and Ernzerhof J.D. Phys. Rev. B 13 (1976) 5188
24. Restori R., and Schwarzenbach D. Acta Crystallogr. B 42 (1986) 201
25. Nishidate K., Sato T., Matsukura Y., Baba M., Hasegawa M., and Sasaki T. Phys. Rev. B 74 (2006) 035210
26. Guangwen Z., and Yang J.C. Phys. Rev. Lett. 93 (2004) 226101
27. Van de Walle C.G., and Neugebauer J. J. Appl. Phys. 95 (2004) 3851
28. Reuter K., and Scheffler M. Phys. Rev. B 65 (2001) 035406