Spin-orbit coupling effect on Au-C-60 interaction: A density functional theory study

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	Spin-orbit coupling effect on Au-C-60 interaction: A density functional theory study
	Zeng, Qun ; Chu, Xiang ; Yang, Mingli ; Wu, De-Yin ; Wu DY(吴德印)
刊名	http://dx.doi.org/10.1016/j.chemphys.2011.06.013
	2012-02-20
关键词	ELECTRONIC-PROPERTIES HYDROGEN ADSORPTION C-60 FULLERENE HARTREE-FOCK BASIS-SETS AB-INITIO CLUSTERS MOLECULES APPROXIMATION ELEMENTS
英文摘要	NSFC [20873088]; 973 Project [2011CB606200]; SRF for ROCS [20091341-11-10]; Density functional theory (DFT) calculations with relativistic spin-orbit (SO) effect are performed to exo-hedral Au-C-60 and Au-2-C-60-Au-2 complexes. The optimal interaction patterns are identified. SO effect tends to enhance the Au-C-60 interaction and depends on both Au-C distance and Au-C bonding. However, inclusion of SO effect has only limited impact on the relative stability of Au-C-60 isomers that is predicted by scalar relativistic DFT calculations because the SO enhancement has roughly the same order with the Au-C interacting strength. In addition, the stabilization energy contributed from SO effect tends to increase with Au cluster size. (C) 2011 Elsevier B.V. All rights reserved.
语种	英语
出版者	CHEM PHYS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88385]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zeng, Qun,Chu, Xiang,Yang, Mingli,et al. Spin-orbit coupling effect on Au-C-60 interaction: A density functional theory study[J]. http://dx.doi.org/10.1016/j.chemphys.2011.06.013,2012.
APA	Zeng, Qun,Chu, Xiang,Yang, Mingli,Wu, De-Yin,&吴德印.(2012).Spin-orbit coupling effect on Au-C-60 interaction: A density functional theory study.http://dx.doi.org/10.1016/j.chemphys.2011.06.013.
MLA	Zeng, Qun,et al."Spin-orbit coupling effect on Au-C-60 interaction: A density functional theory study".http://dx.doi.org/10.1016/j.chemphys.2011.06.013 (2012).