First-principles study of adsorption of CN on Cu(111)

被引：3

作者：

Lai, Wenzhen ^{[1
]}

Ran, Hong ^{[1
]}

Xie, Daiqian ^{[1
]}

机构：

[1] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Peoples R China

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2007年 / 6卷 / 03期

基金：

中国国家自然科学基金;

关键词：

CN; Cu(111); adsorption; DFT; vibrational frequency;

D O I：

10.1142/S0219633607003167

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorption of CN on Cu(111) has been investigated using density functional theory calculations based on plane-wave expansion and pseudo-potential treatment. Calculations within the generalized gradient approximation predicted a preference for CN in the fcc C-down site. No stationary points corresponding to pure parallel mode were found. But the tilted mode was found to be achievable. The calculated vibrational frequencies of CN were used to correctly discriminate between the adsorption sites.

引用

下载

页码：523 / 529

页数：7

共 50 条

[1] First-principles study of H adsorption on and absorption in Cu(111) surface
Nie, JL
Xiao, HY
Zu, XT
CHEMICAL PHYSICS, 2006, 321 (1-2) : 48 - 54
[2] Adsorption of self-assembled monolayer on Cu(111): First-principles study
Wang, Jian
Cheng, Jiang-Tao
Ma, Shang-Yi
Wang, Hong-De
MODERN PHYSICS LETTERS B, 2017, 31 (24):
[3] A first-principles study of K adsorption on Pb(111)
Lai, Wenzhen
Huang, Wuying
Xie, Daiqian
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (12) : 1669 - 1674
[4] Benzotriazole adsorption on Cu2O(111) surfaces:: A first-principles study
Jiang, Y
Adams, JB
Sun, DH
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (34): : 12851 - 12857
[5] 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
[6] A first-principles study of oxygen adsorption on Ir(111) surface
Gao, Hengjiao
Xiong, Yuqing
Liu, Xiaoli
Zhao, Dongcai
Feng, Yudong
Wang, Lanxi
Wang, Jinxiao
APPLIED SURFACE SCIENCE, 2016, 389 : 211 - 215
[7] First-principles theoretical study of alkylthiolate adsorption on Au(111)
Morikawa, Y
Hayashi, T
Liew, CC
Nozoye, H
SURFACE SCIENCE, 2002, 507 : 46 - 50
[8] First-Principles Study of Chlorine Adsorption on Clean Al(111)
Yamashita, Jun
Nunomura, Norio
MATERIALS TRANSACTIONS, 2017, 58 (10) : 1356 - 1363
[9] Adsorption structure of benzenethiol on Au(111): first-principles study
Nara, J
Higai, S
Morikawa, Y
Ohno, T
APPLIED SURFACE SCIENCE, 2004, 237 (1-4) : 433 - 438
[10] First-principles study of ethanol adsorption on Si (111) surfaces
Gavrilenko, Alexander V.
Bonner, Carl E., Jr.
Gavrilenko, Vladimir I.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 261 - 261

← 1 2 3 4 5 →