Density functional theory adsorption of atoms on cytosine
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...
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| Format: | Article |
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Faculty of Science, University of Malaya
2010
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| author | Zabidi, Noriza Ahmad Rosli, Ahmad Nazrul Kassim, Hasan Abu Shrivastava, Keshav N. |
| author_facet | Zabidi, Noriza Ahmad Rosli, Ahmad Nazrul Kassim, Hasan Abu Shrivastava, Keshav N. |
| author_sort | Zabidi, Noriza Ahmad |
| collection | UM |
| description | 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. |
| first_indexed | 2024-03-06T05:33:15Z |
| format | Article |
| id | um.eprints-13226 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:33:15Z |
| publishDate | 2010 |
| publisher | Faculty of Science, University of Malaya |
| record_format | dspace |
| spelling | um.eprints-132262019-11-13T05:58:10Z http://eprints.um.edu.my/13226/ Density functional theory adsorption of atoms on cytosine Zabidi, Noriza Ahmad Rosli, Ahmad Nazrul Kassim, Hasan Abu Shrivastava, Keshav N. Q Science (General) QC Physics 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. Faculty of Science, University of Malaya 2010 Article PeerReviewed 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, https://mjs.um.edu.my/article/view/7623/5235 |
| spellingShingle | Q Science (General) QC Physics Zabidi, Noriza Ahmad Rosli, Ahmad Nazrul Kassim, Hasan Abu Shrivastava, Keshav N. Density functional theory adsorption of atoms on cytosine |
| title | Density functional theory adsorption of atoms on cytosine |
| title_full | Density functional theory adsorption of atoms on cytosine |
| title_fullStr | Density functional theory adsorption of atoms on cytosine |
| title_full_unstemmed | Density functional theory adsorption of atoms on cytosine |
| title_short | Density functional theory adsorption of atoms on cytosine |
| title_sort | density functional theory adsorption of atoms on cytosine |
| topic | Q Science (General) QC Physics |
| work_keys_str_mv | AT zabidinorizaahmad densityfunctionaltheoryadsorptionofatomsoncytosine AT rosliahmadnazrul densityfunctionaltheoryadsorptionofatomsoncytosine AT kassimhasanabu densityfunctionaltheoryadsorptionofatomsoncytosine AT shrivastavakeshavn densityfunctionaltheoryadsorptionofatomsoncytosine |