Density functional theory adsorption of atoms on cytosine
Document Type
Article
Publication Date
1-1-2010
Abstract
The density functional theory is used to optimize the geometry of a cytosine molecule and those of several atoms including H2 molecule, placed in the centre of the hexagon of the cytosine molecule. The adsorption of all of the first group atoms H, Li, Na, K, Cs and Fr, the second group atoms, Be, Mg, Ca, Sr, Ba, the halogens, F, Cl, Br, I and At and the rare gas atoms, He, Ne, Ar, Kr, Xe and Rn has been calculated. All these atoms are optimized and the adsorption energy has been found. The adsorption energy is found to be maximum for Ba, which is a second group element and minimum for hydrogen. In every group, as the atomic number increases, the corresponding adsorption energy increases. Apparently, in several cases, large adsorption energies are found.
Keywords
Barium, Cytosine, Density-functional theory modeling
Divisions
PHYSICS
Publication Title
Malaysian Journal of Science
Volume
29
Issue
1
Publisher
Faculty of Science, University of Malaya
Publisher Location
1815 ALTA VISTA DRIVE, OTTAWA, ON K1G 3Y6, CANADA