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

页码：260 / 265

页数：6

共 50 条

[41] Surface reconstructions for InAs(001) studied with density-functional theory and STM
Ratsch, C
Barvosa-Carter, W
Grosse, F
Owen, JHG
Zinck, JJ
PHYSICAL REVIEW B, 2000, 62 (12) : R7719 - R7722
[42] Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study
Hu, Ziyu
Yang, Yu
Sun, Bo
Shao, Xiaohong
Wang, Wenchuan
Zhang, Ping
JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (02):
[43] DISSOCIATION OF HYDROGEN AND NITROGEN MOLECULES STUDIED USING DENSITY-FUNCTIONAL THEORY
LEE, AM
HANDY, NC
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (22): : 3999 - 4003
[44] Density-functional study of the adsorption of benzene on the (111), (100) and (110) surfaces of nickel
Mittendorfer, F
Hafner, J
SURFACE SCIENCE, 2001, 472 (1-2) : 133 - 153
[45] Ge adsorption on Pt(100) and Pt(111) surfaces: A density-functional study
He, GM
PHYSICAL REVIEW B, 2005, 71 (19)
[46] Density-functional study of the adsorption and vibration spectra of benzene molecules on Pt(111)
Morin, C
Simon, D
Sautet, P
JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (13): : 2995 - 3002
[47] Density functional study of hypophosphite adsorption on Ni(111) and Cu(111) surfaces
Zeng, Y
Liu, SB
Ou, LH
Yi, JL
Yu, SC
Wang, HX
Xiao, XM
APPLIED SURFACE SCIENCE, 2006, 252 (08) : 2692 - 2701
[48] Density functional theory study of the adsorption of alkanethiols on Cu(111), Ag(111), and Au(111) in the low and high coverage regimes
Cometto, FP
Paredes-Olivera, P
Macagno, VA
Patrito, EM
JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (46): : 21737 - 21748
[49] Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study
Altarawneh, Mohammednoor
Radny, Marian W.
Smith, Phillip V.
Mackie, John C.
Kennedy, Eric M.
Dlugogorski, Bogdan Z.
APPLIED SURFACE SCIENCE, 2008, 254 (14) : 4218 - 4224
[50] CO adsorption on the Cu(111) surface: A density functional study
Neef, M
Doll, K
SURFACE SCIENCE, 2006, 600 (05) : 1085 - 1092

← 1 2 3 4 5 →