Atomic and molecular oxygen adsorption on sodium nanoclusters

Journal of Computational and Theoretical Nanoscience

Volumn 4, Issue 4, 2007, Pages 777-782

  Jalili, Seifollah ^a,b   Majidi, Roya ^a,b  

^a K N TOOSI UNIVERSITY OF TECHNOLOGY   (Iran)

^b INSTITUTE FOR STUDIES IN THEORETICAL PHYSICS AND MATHEMATICS IPM   (Iran)

Author keywords

Density functional theory; Gas adsorption; Sodium nanoclusters

Indexed keywords

ADSORPTION; ATOMS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DENSITY OF GASES; ELECTRONIC PROPERTIES; ENERGY GAP; GAS ADSORPTION; MOLECULAR ORBITALS; NANOCLUSTERS; SODIUM;

ADSORPTION ENERGIES; CLUSTER SIZES; DENSITY FUNCTIONAL THEORY METHODS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR OXYGEN ADSORPTION; OSCILLATION BEHAVIOR; SODIUM CLUSTERS; TOTAL ENERGY;

MOLECULAR OXYGEN;

EID: 60649092807     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2007.2366     Document Type: Article

References (14)

1. M. Moseler, NIC Symposium (2004), Proceeding, John von Neumann Institute for Computing, Julich, NIC Series (2003), Vol. 20, pp. 181-190.
2. W. Quan, M. Ge, B. R. Sahu, D. Wang, T. Yamada, and S. Mashiko, Phys. Chem. A 108, 3806 (2004).
3. Z. Cao, Y. Wang, W. Wu, and Q. Zhang, Phys. Chem. B 106, 9649 ( 2002).
4. V. Bonačić-Koutecký, P. Fantucci, and J. Koutecký, Phys. Rev. B 37, 4369 (1988).
5. A. Kornath, A. Zoermer, and R. Ludwing, Inorg. Chem. 41, 6206 ( 2002).
6. I. A. Solov'you, A. V. Solov'you, and W. Greiner, Phys. Rev. A 65, 53203 (2002).
7. W. D. Knight, K. Clemenger, W. A. de Heer, and W. A. Saunders, Phys. Rev. B 31, 2539 (1985).
8. T. Li and P. B. Balbuena, J. Phys. Chem. B 105, 9943 (2001).
9. A. Eichler and J. Hafner, Phys. Rev. Lett. 79, 7192 (1997).
10. B. Yoon, H. Häkkine, and U. landman, Phys. Rev. A 107, 4066 ( 2003).
11. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA (2003).
12. K. K. Verma, J. T. Bahns, A. R. Rejei-Rizi, W. C. Stwalley, and W. T. Zemke, J. Chem. Phys. 78, 3599 (1983).
13. J. Rogan, G. García, J. A. Valdivia, W. Orellana, and A. H. Romero, Phys. Rev. B 72, 115421 (2005).
14. M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne, Phys. Rev. B 54, 16317 (1996).