Adsorption of Atoms on Thymine: Density Functional Theory

Main Article Content

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.

Downloads

Download data is not yet available.

Article Details

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 https://mjes.um.edu.my/index.php/MJS/article/view/8074
Section
Original Articles