Zabidi, Noriza Ahmad and Rosli, Ahmad Nazrul and Kassim, Hasan Abu and Shrivastava, Keshav N. (2010) Density functional theory adsorption of atoms on cytosine. Malaysian Journal of Science, 29 (1). pp. 64-72. ISSN 1394-3065,
Full text not available from this repository.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.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Barium; Cytosine; Density-functional theory modeling |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Faculty of Science > Department of Physics |
| Depositing User: | Mr Faizal 2 |
| Date Deposited: | 07 Apr 2015 08:45 |
| Last Modified: | 13 Nov 2019 05:58 |
| URI: | http://eprints.um.edu.my/id/eprint/13226 |
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