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
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
