Research ArticlesNo Access

THE EFFECT OF GAS ADSORPTION ON THE ELECTRONIC PROPERTIES OF MgO AND Ca-DOPED MgO

Department of Chemistry, K. N. Toosi University of Technology, P.O. Box 16315-1618, Tehran, Iran

Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran, Iran

Corresponding author.

Search for more papers by this author

ROYA MAJIDI

Department of Physics, Shahid Beheshti University, Tehran, Iran

Search for more papers by this author

, and

KERASOOS GHAFOORI TABRIZI

Department of Physics, Shahid Beheshti University, Tehran, Iran

Search for more papers by this author

https://doi.org/10.1142/S0219633607003398Cited by:3 (Source: Crossref)

Abstract

The effect of gas adsorption on the electronic properties of MgO and Ca-doped MgO is investigated using ab initio molecular dynamics method. The equilibrium position, adsorption energy, charge transfer, and electronic band structure of MgO and Ca-doped MgO (001) surface in the presence of H₂, O₂, and CO were calculated. It was found that CO and O₂ affect the electronic properties of MgO and Ca-doped MgO, extensively. The MgO and Ca-doped MgO can exhibit semiconductor behavior with a band gap which is smaller than that of the MgO after CO and O₂ adsorption. The obtained results indicate that Ca doping increase the activity and the conductivity of MgO (001) surface.

Keywords:

References

Y. Xuet al., Surf. Sci. 525, 13 (2003), DOI: 10.1016/S0039-6028(02)02566-9. Crossref, Web of Science, Google Scholar
J. Q. Li, Y. J. Xu and Y. F. Zhang, Solid State Commun. 126, 107 (2003), DOI: 10.1016/S0038-1098(03)00060-7. Crossref, Web of Science, Google Scholar
J. A. Snyderet al., Surf. Sci. 445, 495 (2000), DOI: 10.1016/S0039-6028(99)01120-6. Crossref, Web of Science, Google Scholar
Q. S. Wang and N. A. W. Holzwarth, Phys. Rev. B 41, 3211 (1990), DOI: 10.1103/PhysRevB.41.3211. Crossref, Web of Science, Google Scholar
M. Lintuluoto and Y. Nakamura, J. Mol. Struct. (Theochem) 674, 207 (2004), DOI: 10.1016/j.theochem.2003.12.051. Crossref, Web of Science, Google Scholar
R. Orlandoet al., J. Chem. Phys. 105, 19 (1996), DOI: 10.1063/1.472623. Web of Science, Google Scholar
I. D. Gay and N. M. Harrison, Surf. Sci. 591, 13 (2005), DOI: 10.1016/j.susc.2005.06.092. Crossref, Web of Science, Google Scholar
J. L. Anchell, K. Morokuma and A. C. Hess, J. Chem. Phys. 99, 8 (1993), DOI: 10.1063/1.465899. Web of Science, Google Scholar
X. Luet al., J. Phys. Chem. B 103, 3373 (1999), DOI: 10.1021/jp982384+. Crossref, Web of Science, Google Scholar
User's manual of CPMD — An ab initio Electronic Structure and Molecular Dynamics Program, Version 3.1.1.0, http://www.cpmd.org, 2006 . Google Scholar
N. W. Ashcroft and N. D. Mermin , Solid State Physics ( Thomson Learning Publication , 1976 ) . Google Scholar
Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery Jr. J. A., Vreven T., Kudin K. N., Burant J. C., Millam J. M., Iyengar S. S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G. A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J. E., Hratchian H. P., Cross J. B., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Ayala P. Y., Morokuma K., Voth G. A., Salvador P., Dannenberg J. J., Zakrzewski V. G., Dapprich S., Daniels A. D., Strain M. C., Farkas O., Malick D. K., Rabuck A. D., Raghavachari K., Foresman J. B., Ortiz J. V., Cui Q., Baboul A. G., Clifford S., Cioslowski J., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R. L., Fox D.J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Gonzalez C., Pople J. A., Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003 . Google Scholar
D. M. Roessler and W. C. Walker, Phys. Rev. 159, 733 (1967), DOI: 10.1103/PhysRev.159.733. Crossref, Web of Science, Google Scholar
H. Baltacheet al., Phys. B 344, 334 (2004), DOI: 10.1016/j.physb.2003.09.274. Crossref, Web of Science, Google Scholar
P. K. de Boer and R. A. de Groot, J. Phys.: Condens. Matt. 10, 10241 (1998), DOI: 10.1088/0953-8984/10/45/011. Crossref, Web of Science, Google Scholar