Adsorption of Atoms on Thymine: Density Functional Theory

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Published: Aug 30, 2007

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Noriza Ahmad Zabidi
Ahmad Nazrul Rosli
Hasan Abu Kassim
Shrivastava K.N
Rao P.V
Devi V.R

Abstract

We calculate the adsorption energy of F, Cl, 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.

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How to Cite
Ahmad Zabidi, N., Nazrul Rosli, A., Abu Kassim, H., K.N, S., P.V, R., & V.R, D. (2007). Adsorption of Atoms on Thymine: Density Functional Theory. Malaysian Journal of Science, 26(2), 99–109. Retrieved from http://jice.um.edu.my/index.php/MJS/article/view/8074
Issue
Vol. 26 No. 2 (2007)
Section
Original Articles

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