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DFT Calculations of Adsorption with Correlations of Atoms on C₆₀

Noriza Ahmad Zabidi, and Ahmad Nazrul Rosli, and Hasan Abu Kassim, and Shrivastava, Keshav N., and Devi, V. Renuka, (2008) DFT Calculations of Adsorption with Correlations of Atoms on C₆₀. Malaysian Journal of Science, 27 (1). pp. 111-119. ISSN 13943065

Full text not available from this repository.

Official URL: http://www.ejum.fsktm.um.edu.my/

Affiliations

University of Malaya. Faculty of Science. Dept. of Physics
University of Hyderabad. School of Physics.

Abstract

Adsorption of all of the atoms from atomic number 1 to 103 is attempted on the center of hexagon of C₆₀ by using density-functional theory (DFT) in various approximations such as local density approximation (LDA), the generalized gradient approximation with exchange (GGA-X) and the GGA with exchange correlations (GGA-XC). The adsorption energies of 70 different atoms have been calculated successfully. The convergence was not obtained for the 14 rare earths and 11 actinides. Eight different atoms, He, Ne, At, Mn, Fe, Co, Ni and Rn were also not optimized. The Cd and Hg occupied a special place because their adsorption energies were found to be negative, so they do not adsorb in dark but may adsorb when light shines on the system.

Item Type:Journal
Keywords:DFT, C₆₀, Adsorption
Subjects:Q Science, Computer Science
ID Code:2737

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