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Acta Physico-Chimica Sinica  2009, Vol. 25 Issue (03): 435-440    DOI: 10.3866/PKU.WHXB20090307
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
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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  
Corresponding Authors: Jiang Gang     E-mail:
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.

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