Title of article
Adsorption of Atoms on Thymine: Density Functional Theory
Author/Authors
Zabidi, Noriza Ahmad university of malaya - Faculty of Science - Department of Physics, Malaysia , Rosli, Ahmad Nazrul university of malaya - Faculty of Science - Department of Physics, Malaysia , Abu Kassim, Hasan university of malaya - Faculty of Science - Department of Physics, Malaysia , Shrivastava, Keshav N. university of malaya - Faculty of Science - Department of Physics, Malaysia , Venkateswara Rao, P. University of Hyderabad - School of Physics, India , Radhika Devi, V. University of Hyderabad - School of Physics, India
From page
99
To page
109
Abstract
We calculate the adsorption energy of F, CI, Br, I, At, H, Li, Na, K, Rb, Cs, and Fr on the thymine molecule. The calculation is performed by using the quantum mechanical density functional theory. The calculation has been performed in the local density approximation (LDA), in the generalized gradient approximation with exchange (GGA-X) as well as in the generalized gradient approximation with exchange and correlations (GGA-XC). We are able to find the adsorption energy as well as its variation as a function of atomic number of the adsorbed atom.
Keywords
Thymine , Density Functional , Adsorption
Journal title
Malaysian Journal of Science
Journal title
Malaysian Journal of Science
Record number
2680246
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