Diindenoperylene adsorption on Cu(111) studied with density-functional theory

被引：1
|
作者：
Aldahhak, H. [1 ]
Rauls, E. [1 ]
Schmidt, W. G. [1 ]
机构：
[1] Univ Paderborn, Lehrstuhl Theoret Phys, D-33100 Paderborn, Germany
来源：
SURFACE SCIENCE | 2015年 / 641卷
关键词：
Cu(111); Diindenoperylene; Adsorption; Ab initio; DFT; THIN-FILMS;
D O I：
10.1016/j.susc.2015.03.007
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
First-principles calculations on the adsorption of diindenoperylene molecules on Cu(111) are presented. Single molecules as well as molecular monolayers on planar surface have been studied in detail, both with respect to the adsorption structure and the modification of the molecular charge density. Among the geometries studied here, long-range ordered arrangements of DIP molecules are found to be most favorable. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：260 / 265
页数：6
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