Geometrical and electronic properties of AuC60 complexes

In this paper we report first-principles studies of the low-lying AuC 60 isomers. The structural and electronic properties of these isomers are discussed and compared to available experimental results. The aim of this work is to figure out the energetically favorable interaction patterns of Au with...

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Bibliographic Details
Main Authors: Qun Zeng, Liuxia Liu, Xin Wang, Mingli Yang
Format: Conference Proceeding
Language:English
Subjects:
Gold
Optimization
Online Access:Request full text
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Summary:In this paper we report first-principles studies of the low-lying AuC 60 isomers. The structural and electronic properties of these isomers are discussed and compared to available experimental results. The aim of this work is to figure out the energetically favorable interaction patterns of Au with C 60 and to validate the computational approaches for future study on the complexes consisting of gold clusters and fullerenes.
DOI:10.1109/IVESC.2010.5644147