The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation

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	The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation
	Cai, YX ; Wu, XX ; Liu, HJ ; Fu, WC ; Liu, Q
刊名	SURFACE SCIENCE
	2012
卷号	606 期号:3-4 页码:523
关键词	INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BASIS-SET NANOSTRUCTURES METALS TEMPERATURE NANOMESH SURFACES POINTS
ISSN号	0039-6028
通讯作者	Cai, YX (reprint author), Nanchang Univ, Dept Phys, Nanchang 330031, Jiangxi, Peoples R China.
中文摘要	The adsorption and reconstruction of strong electron-acceptor TCNE on the Si(001)-(2 x 1) surface are investigated by density functional theory (DFT). The results show that TCNE prefers to adsorb on the trench between two adjacent dimer rows and the C=C double bond is parallel to dimer rows. Charge density difference calculation and Bader charge analysis indicate that abundant negative charge transfers from dimer Si to TCNE. Strong interaction makes it difficult for TCNE to move on Si(001), which is confirmed by nudged elastic band (NEB) analysis. In addition, the correlations between simulated STM images and molecular orbitals are discussed and two surface reconstructions of (2 x 1) and (4 x 2) are predicted at different TCNE coverages. (C) 2011 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	National Natural Science Foundation of China [10904058]; Natural Science Foundation of Jiangxi, China [2010GZW0046]; Department of Education of Jiangxi Province, China [GJJ11304]
语种	英语
公开日期	2013-09-23
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/44883]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Cai, YX,Wu, XX,Liu, HJ,et al. The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation[J]. SURFACE SCIENCE,2012,606(3-4):523.
APA	Cai, YX,Wu, XX,Liu, HJ,Fu, WC,&Liu, Q.(2012).The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation.SURFACE SCIENCE,606(3-4),523.
MLA	Cai, YX,et al."The adsorption and reconstruction of strong electron acceptor tetracyanoethylene (TCNE) on Si(001)-(2 x 1): A density functional theory investigation".SURFACE SCIENCE 606.3-4(2012):523.