Please wait a minute...
Acta Physico-Chimica Sinica  2009, Vol. 25 Issue (03): 435-440    DOI: 10.3866/PKU.WHXB20090307
Article     
Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface
 LIU Yi-Liang, YANG Bin-Wei, JIANG Gang
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China; Chinese Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China
Download:   PDF(1013KB) Export: BibTeX | EndNote (RIS)      

Abstract  

Nitrogen is a common impurity found in diamonds. We used three nonequivalent models to study carbon and nitrogen coadsorption on Ni(111) surface. Density functional theory (DFT) calculations were performed to study the influence of nitrogen upon the transformation of carbon's electronic structure during diamond synthesis. Three carbon adsorption models were constructed for comparison. Results indicated that nitrogen atoms destabilize the adsorption system and that the interaction between adatoms could not be ignored. According to the calculated interaction energies, the C-C interaction was stronger than the C-N interaction. Differences in the partial density of states (PDOSs) among the models suggested that the N-C interaction also improved catalysis to some extent, but this effect was not evident in comparison to the C-C interaction. The obtained atomic geometry and PDOS also indicated formation of CN compounds or graphite-like impurities if the adatom distance was too short, because they would occupy the same Ni(111)-(1×1) unit cell.



Key wordsCoadsorption      Adsorption energy      Interaction energy      Partial density of states     
Received: 08 October 2008      Published: 30 December 2008
MSC2000:  O647  
  O641  
Corresponding Authors: Jiang Gang     E-mail: gjiang@scu.edu.cn
Cite this article:

LIU Yi-Liang, YANG Bin-Wei, JIANG Gang. Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface. Acta Physico-Chimica Sinica, 2009, 25(03): 435-440.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20090307     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2009/V25/I03/435

[1] WANG Xiao-Wen, LI Lei, WANG Chang-Sheng. A Scheme for Rapid Simulation of Anion-π Interactions Involving Halide Anions and Substituted Benzenes[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 755-762.
[2] LI Wei, ZHANG Jing, QI Chuan-Song. Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Physico-Chimica Sinica, 2015, 31(9): 1690-1698.
[3] MI Chuan-Tong, LIU Guo-Ping, WANG Jia-Jia, GUO Xin-Li, WU San-Xie, YU Jin. First-Principles Calculations of the Adsorption of Au, Ag and Cu Atoms on Defected Graphene[J]. Acta Physico-Chimica Sinica, 2014, 30(7): 1230-1238.
[4] HE Yuan-Yuan, ZHANG Jin-Jiang, ZHAO Jian-Wei. Influence of Graphene with Different Oxidation Degrees on Nickel Hydroxide Pseudocapacitor Characterization[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 297-304.
[5] XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong. Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior[J]. Acta Physico-Chimica Sinica, 2012, 28(07): 1721-1725.
[6] HAN Bing, CHU Yue-Ying, ZHENG An-Min, DENG Feng. Adsorption Structure and Energy of Pyridine Confined inside Zeolite Pores[J]. Acta Physico-Chimica Sinica, 2012, 28(02): 315-323.
[7] LI Wei, QI Chuan-Song, WU Xin-Min, RONG Hua, GONG Liang-Fa. Relationship between Melting Point and the Interaction Energy of Alkyl Imidazolium Tetrafluoroborate Ionic Liquids[J]. Acta Physico-Chimica Sinica, 2011, 27(09): 2059-2064.
[8] YAO Shu-Juan, SHAO Xin, CUI Shou-Xin, ZHAO Jian-Wei, ZHOU Cheng-Gang. Adsorption and Migration of Pt Atoms on γ-Al2O3(001) Surface[J]. Acta Physico-Chimica Sinica, 2011, 27(08): 1816-1822.
[9] LIAO Rui-Jin, ZHU Meng-Zhao, ZHOU Xin, YANG Li-Jun, YAN Jia-Ming, SUN Cai-Xin. Molecular Dynamics Simulation of the Diffusion Behavior of Water Molecules in Oil and Cellulose Composite Media[J]. Acta Physico-Chimica Sinica, 2011, 27(04): 815-824.
[10] LIU Yan, WANG Fang-Fang, YU Chun-Yang, LIU Cui, Gong Li-Dong, YANG Zhong-Zhi. Structures and Binding Energies of Sr2+/Ba2+-Water Systems by Ab initio and ABEEM/MM Method[J]. Acta Physico-Chimica Sinica, 2011, 27(02): 379-387.
[11] NING Hua, TAO Xiang-Ming, WANG Mang-Mang, CAI Jian-Qiu, TAN Ming-Qiu. Density Functional Theory Study on Hydrogen Adsorption on Be(0001) Surface[J]. Acta Physico-Chimica Sinica, 2010, 26(08): 2267-2273.
[12] ZHANG Jun, YU Wei-Zhao, YAN You-Guo, YU Li-Jun, REN Zhen-Jia. Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface[J]. Acta Physico-Chimica Sinica, 2010, 26(05): 1385-1390.
[13] ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, CHEN Shu, TAN Ming-Qiu. Geometric Structures and Electronic States of Ni(110)-p2mg(2×1)-CO Surface[J]. Acta Physico-Chimica Sinica, 2009, 25(11): 2305-2311.
[14] WU Yang, ZHANG Tian-Tian, YU Ning. Interaction between 1-Ethyl-3-Methyl-Imidazolium Cation and Asparagine Anion[J]. Acta Physico-Chimica Sinica, 2009, 25(08): 1689-1696.
[15] ZHAO Xin-Xin, TAO Xiang-Ming, MI Yi-Ming, TAN Ming-Qiu. Total Energy Calculations on the Geometry Structure of Pt/Cu(001)-p(2×2)-O Surface[J]. Acta Physico-Chimica Sinica, 2009, 25(03): 567-574.