CAJ | 학술논문

采用第一原理密度泛函理论研究了C原子在Cu (200)表面吸附后的几何结构和电子结构,计算了C原子在Cu (200)表面的吸附能、Cu (200)表面的局部结构变化、表面电荷分布以及C原子吸附后的差分电荷密度。研究结果表明Cu (200)表面的Hollow位是C原子的最优吸附位,C原子与Cu原子之间形成化学键,在C原子和Cu表面之间存在电荷转移。
채용제일원리밀도범함이론연구료C원자재Cu (200)표면흡부후적궤하결구화전자결구,계산료C원자재Cu (200)표면적흡부능、Cu (200)표면적국부결구변화、표면전하분포이급C원자흡부후적차분전하밀도。연구결과표명Cu (200)표면적Hollow위시C원자적최우흡부위,C원자여Cu원자지간형성화학건,재C원자화Cu표면지간존재전하전이。
The geometrical structure and electronic structure of C atom after the adsorption on Cu(200) surface have been investigated by using the first-principle density functional theory. The adsorption energy, local structure change, surface charge distribution and charge density difference of C atom with the adsorption on Cu (200) surface have been calculated in detail. The results indicate that the Hollow site of Cu (200) surface is the most favorable adsorption site for C atom. There are chemical bonds formed between C atom and Cu atom, and there is a charge transfer between C atom and Cu surface.