物理学报2012，Vol.61Issue(4)：361-368,8.
氧在Nb（110）表面吸附的第一性原理研究
Oxygen adsorption on Nb（110） surface by first-principles calculation
摘要
Abstract
The adsorption of atomic oxygen on the Nb（110） surface is systematically investigated through the first-principles method for oxygen coverage ranging from 0.25 to 1 monolayer（ML）.It is found that the hollow site is the most energetically favorable for the whole coverage range considered and that the long-bridge site takes the second place.The work function increases almost linearly with the increase of oxygen coverage for the long-bridge site adsorption,whereas for the hollow site adsorption the work function decreases when the coverage is 0.25 ML or 0.5 ML and increases when the coverage is 0.75 ML or 1 ML.Using the planar averaged charge density and the dipole moment change we can explain the complicated change of work function induced by atomic oxygen adsorption.In addition,the interaction between O and Nb is analyzed by the surface atomic structure and electronic density of states.关键词
第一性原理/Nb（110）表面/氧原子吸附/功函数Key words
first-principles/Nb（110） surface/oxygen adsorption/work function分类
化学化工引用本文复制引用
房彩红,尚家香,刘增辉..氧在Nb（110）表面吸附的第一性原理研究[J].物理学报,2012,61(4):361-368,8.基金项目
国家自然科学基金（批准号：51071011）资助的课题 （）
