Migration of gold atoms in graphene ribbons: Role of the edges

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	Migration of gold atoms in graphene ribbons: Role of the edges
	Zhang, W ; Sun, LT ; Xu, ZJ ; Krasheninnikov, AV ; Huai, P ; Zhu, ZY ; Banhart, F
刊名	PHYSICAL REVIEW B
	2010
卷号	81 期号:12 页码:5
ISSN号	1098-0121
通讯作者	Sun, LT (reprint author), Southeast Univ, SEU FEI Nanopico Ctr, Key Lab MEMS, Minist Educ, Nanjing 210096, Peoples R China
英文摘要	The migration of gold atoms attached to single vacancies near the edges of graphene ribbons is studied using density-functional theory calculations. The stable position for a single gold atom is found to be on top of a vacancy, as in an infinite graphene sheet. An energy of 5 eV is needed for the Au atom to move through the vacancy to the other side of the sheet, but the Au atom can migrate in lateral direction together with the vacancy, with a migration barrier of about 2.2 eV. The sites near the edges of the graphene layer are energetically more favorable for gold-atom-vacancy pairs than sites in the middle of extended graphene layers. The migration barriers for different pathways show that it is easier for the gold atom to move toward the edge where it can be captured. When the gold atom reaches the edge, it can migrate along the edge with an energy barrier of only 1.4 eV. Our results explain recent experimental observations [Y. Gan , Small 4, 587 (2008)] and provide information on the dynamics of metal atoms on substitutional sites in graphene as well as on their agglomeration at defects and at edges of graphene ribbons.
学科主题	Physics
收录类别	SCI
语种	英语
WOS记录号	WOS:000276248900142
公开日期	2012-04-11
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/6982]
专题	上海应用物理研究所_中科院上海应用物理研究所2004-2010年
推荐引用方式 GB/T 7714	Zhang, W,Sun, LT,Xu, ZJ,et al. Migration of gold atoms in graphene ribbons: Role of the edges[J]. PHYSICAL REVIEW B,2010,81(12):5.
APA	Zhang, W.,Sun, LT.,Xu, ZJ.,Krasheninnikov, AV.,Huai, P.,...&Banhart, F.(2010).Migration of gold atoms in graphene ribbons: Role of the edges.PHYSICAL REVIEW B,81(12),5.
MLA	Zhang, W,et al."Migration of gold atoms in graphene ribbons: Role of the edges".PHYSICAL REVIEW B 81.12(2010):5.