Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface
We investigate the formation and magnetic properties of benzene-vanadium multipledecked sandwich chain on Au(111) surface using first principles calculations based on density functional theory. We show that in the formation of the chain on the surface, each of the two hydrogen atoms of benzene bond...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Scientific Publishers
2012
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/28506/1/ |
| _version_ | 1825647102457282560 |
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| author | Rahman, Md. Mamudur Muhida, Rifki Chowdhury, Md. Sazzad Hossien Setiyanto, Henry Zainuddin, Hishamuddin Zakaria, Azmi Kasai, Hideaki |
| author_facet | Rahman, Md. Mamudur Muhida, Rifki Chowdhury, Md. Sazzad Hossien Setiyanto, Henry Zainuddin, Hishamuddin Zakaria, Azmi Kasai, Hideaki |
| author_sort | Rahman, Md. Mamudur |
| collection | IIUM |
| description | We investigate the formation and magnetic properties of benzene-vanadium multipledecked sandwich chain on Au(111) surface using first principles calculations based on density
functional theory. We show that in the formation of the chain on the surface, each of the two hydrogen atoms of benzene bonds with only one gold atom, while the carbon and vanadium atoms do not contribute to bonding. We find that this system has no magnetic moment where two vanadium atoms are antiferromagnetically arranged, for which we suggest a superexchange interaction mechanism. |
| first_indexed | 2024-03-05T23:12:38Z |
| format | Article |
| id | oai:generic.eprints.org:28506 |
| institution | International Islamic University Malaysia |
| language | English |
| last_indexed | 2024-03-13T19:07:03Z |
| publishDate | 2012 |
| publisher | American Scientific Publishers |
| record_format | dspace |
| spelling | oai:generic.eprints.org:285062013-02-13T13:06:16Z http://irep.iium.edu.my/28506/ Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface Rahman, Md. Mamudur Muhida, Rifki Chowdhury, Md. Sazzad Hossien Setiyanto, Henry Zainuddin, Hishamuddin Zakaria, Azmi Kasai, Hideaki QC Physics We investigate the formation and magnetic properties of benzene-vanadium multipledecked sandwich chain on Au(111) surface using first principles calculations based on density functional theory. We show that in the formation of the chain on the surface, each of the two hydrogen atoms of benzene bonds with only one gold atom, while the carbon and vanadium atoms do not contribute to bonding. We find that this system has no magnetic moment where two vanadium atoms are antiferromagnetically arranged, for which we suggest a superexchange interaction mechanism. American Scientific Publishers 2012 Article PeerReviewed application/pdf en http://irep.iium.edu.my/28506/1/ Rahman, Md. Mamudur and Muhida, Rifki and Chowdhury, Md. Sazzad Hossien and Setiyanto, Henry and Zainuddin, Hishamuddin and Zakaria, Azmi and Kasai, Hideaki (2012) Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface. Journal of Computational and Theoretical Nanoscience, 9 (8). pp. 1063-1066. ISSN 1546-1955 (P) 1546-1963 (O) http://www.aspbs.com/ctn/ doi:10.1166/jctn.2012.2143 |
| spellingShingle | QC Physics Rahman, Md. Mamudur Muhida, Rifki Chowdhury, Md. Sazzad Hossien Setiyanto, Henry Zainuddin, Hishamuddin Zakaria, Azmi Kasai, Hideaki Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface |
| title | Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface |
| title_full | Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface |
| title_fullStr | Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface |
| title_full_unstemmed | Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface |
| title_short | Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface |
| title_sort | theoretical investigation of a benzene vanadium multiple decked sandwich chain on a gold surface |
| topic | QC Physics |
| url | http://irep.iium.edu.my/28506/1/ |
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