物理化学学报2009，Vol.25Issue(3)：435-440,6.
Ni(111)表面上N原子对C原子电子结构的影响
Electronic Effects of Atomic Nitrogen on Carbon on the Ni(111) Surface
刘以良 1杨缤维 1蒋刚2
作者信息
- 1. 四川大学原子与分子物理研究所,成都,610065
- 2. 中国工程物理研究院,四川,绵阳,621900
- 折叠
摘要
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 geomeCy 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.关键词
共吸附/吸附能/相互作用能/分波态密度Key words
Coadsorption/Adsorption energy/Interacfionenergy/Partial density of states分类
化学化工引用本文复制引用
刘以良,杨缤维,蒋刚..Ni(111)表面上N原子对C原子电子结构的影响[J].物理化学学报,2009,25(3):435-440,6.
