物理学报2012，Vol.61Issue(8)：388-394,7.
Ni（111）表面C原子吸附的密度泛函研究
Density functional study on the adsorption of C atoms on Ni （111） surface
摘要
Abstract
With the density functional first-principles calculations, we investigate the structures and electronic properties of transition metal nickel and its （111） surface. The adsorption behavior of single C atom on Ni （111） surface and its co-adsorption with the another C atom on Ni （111） surface are studied. The calculations on band structure and density of states show that significant spin polarization exists at the Fermi level of both nickel and its （111） surface. By comparing the adsorption energy, we find that the hollow site of hexagonal close-packed on the second layer of Ni atoms is the most stable position for the first C atom adsorption, and the hollow site of face-centered cubic on the third layer of Ni atoms is the most stable site for the co-adsorption of second C atom. Charge analysis shows that 1.566e charge transfers from each C atom to the adjacent Ni atom, which is similar to the 1.68e charge transfer in the first C atom adsorption case. The calculations on magnetism show that the magnetic moments of the two C atoms in co-adsorption are 0.059#B and 0.060μB, respectively, which are larger than the magnetic moment 0.017μB of single C atom in Ni （111） surface.关键词
Ni表面/C吸附/电子结构/密度泛函理论Key words
Ni surface/C adsorption/electronic structure/density functional theory分类
化学化工引用本文复制引用
袁健美,郝文平,李顺辉,毛宇亮..Ni（111）表面C原子吸附的密度泛函研究[J].物理学报,2012,61(8):388-394,7.基金项目
国家自然科学基金（批准号：11004166,11101346）、湖南省教育厅科学研究基金（批准号：118126,10A117）和信息光子学与光通信国家重点实验室基金资助的课题. （）
