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Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface

Rahman, Md. Mamudur and Muhida, Rifki and Chowdhury, Md. Sazzad Hossien and Muhida, Riza and Zainuddin, Hishamuddin and Zakaria, Azmi and Kasai, Hideaki (2011) Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface. Journal of Computational and Theoretical Nanoscience. ISSN 1546-1955 (P) 1546-1963 (O) (In Press)

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Abstract

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.

Item Type: Article (Journal)
Additional Information: 5807/9487
Uncontrolled Keywords: Density functional theory; Benzene-vanadium multiple-decked sandwich chain; Antiferromagnetic order
Subjects: Q Science > QC Physics
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button): Kulliyyah of Engineering > Department of Science
Depositing User: Dr. Md Sazzad Hossien Chowdhury
Date Deposited: 16 Dec 2011 09:47
Last Modified: 13 Jan 2013 20:46
URI: http://irep.iium.edu.my/id/eprint/9487

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