Investigations of surface potentials
The potential energy at the surface of materials, like graphene, might be able to trap atoms and molecules. In order to probe this possibility, the theoretical foundations of Density Functional Theory are studied, and the need for numerical calculations is understood. Iterative methods to solve nume...
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| Format: | Final Year Project (FYP) |
| Language: | English |
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2015
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| Online Access: | http://hdl.handle.net/10356/64857 |
| _version_ | 1826119064333844480 |
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| author | Pandian, Senthil SharadKumar |
| author2 | Rainer Helmut Dumke |
| author_facet | Rainer Helmut Dumke Pandian, Senthil SharadKumar |
| author_sort | Pandian, Senthil SharadKumar |
| collection | NTU |
| description | The potential energy at the surface of materials, like graphene, might be able to trap atoms and molecules. In order to probe this possibility, the theoretical foundations of Density Functional Theory are studied, and the need for numerical calculations is understood. Iterative methods to solve numerical calculations are presented. Quantum ESPRESSO, a Linux package used for numerical calculations is examined, and its important features are explained. Simple simulations involving Aluminium, and Silicon are carried out. The accuracy of quantum ESPRESSO is verified using the Hydrogen molecule, for which we have the analytical solution. Four different attempts at modeling graphene are then presented. The system of a single hydrogen molecule and a graphene sheet, is then studied. Finally, the notion of accuracy in numerical calculations is analyzed in light of the simulations that have been run. |
| first_indexed | 2024-10-01T04:53:36Z |
| format | Final Year Project (FYP) |
| id | ntu-10356/64857 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:53:36Z |
| publishDate | 2015 |
| record_format | dspace |
| spelling | ntu-10356/648572023-02-28T23:14:14Z Investigations of surface potentials Pandian, Senthil SharadKumar Rainer Helmut Dumke Tomasz Paterek School of Physical and Mathematical Sciences DRNTU::Science::Physics The potential energy at the surface of materials, like graphene, might be able to trap atoms and molecules. In order to probe this possibility, the theoretical foundations of Density Functional Theory are studied, and the need for numerical calculations is understood. Iterative methods to solve numerical calculations are presented. Quantum ESPRESSO, a Linux package used for numerical calculations is examined, and its important features are explained. Simple simulations involving Aluminium, and Silicon are carried out. The accuracy of quantum ESPRESSO is verified using the Hydrogen molecule, for which we have the analytical solution. Four different attempts at modeling graphene are then presented. The system of a single hydrogen molecule and a graphene sheet, is then studied. Finally, the notion of accuracy in numerical calculations is analyzed in light of the simulations that have been run. Bachelor of Science in Physics 2015-06-09T01:31:17Z 2015-06-09T01:31:17Z 2015 2015 Final Year Project (FYP) http://hdl.handle.net/10356/64857 en 48 p. application/pdf |
| spellingShingle | DRNTU::Science::Physics Pandian, Senthil SharadKumar Investigations of surface potentials |
| title | Investigations of surface potentials |
| title_full | Investigations of surface potentials |
| title_fullStr | Investigations of surface potentials |
| title_full_unstemmed | Investigations of surface potentials |
| title_short | Investigations of surface potentials |
| title_sort | investigations of surface potentials |
| topic | DRNTU::Science::Physics |
| url | http://hdl.handle.net/10356/64857 |
| work_keys_str_mv | AT pandiansenthilsharadkumar investigationsofsurfacepotentials |