Title :
Geometrical and electronic properties of AuC60 complexes
Author :
Qun Zeng ; Liuxia Liu ; Xin Wang ; Mingli Yang
Author_Institution :
Inst. of Atomic & Mol. Phys., Sichuan Univ., Chengdu, China
Abstract :
In this paper we report first-principles studies of the low-lying AuC60 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 C60 and to validate the computational approaches for future study on the complexes consisting of gold clusters and fullerenes.
Keywords :
ab initio calculations; bond lengths; fullerene compounds; gold compounds; molecular clusters; molecular configurations; molecular electronic states; AuC60; bond length; electronic properties; energetically favorable interaction patterns; first-principles studies; fullerenes; geometrical properties; gold clusters; low-lying isomers; Gold; Optimization;
Conference_Titel :
Vacuum Electron Sources Conference and Nanocarbon (IVESC), 2010 8th International
Conference_Location :
Nanjing
Print_ISBN :
978-1-4244-6645-0
DOI :
10.1109/IVESC.2010.5644147
