摘要
用紧束缚下的Muffin tin轨道线性组合方法研究了单层Co原子在理想的Si(10 0 )表面的化学吸附 .计算了Co原子在不同位置时吸附体系的能量 .结果表明 ,Co原子在C位 (四度位 )时吸附最稳定 ,在Co/Si(10 0 )界面存在Co、Si混合层 .同时对电子转移情况和层投影态密度进行了研究 .
The adsorption of one monolayer Co atoms on an ideal Si (100) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method.Energies of adsorption systems of a Co atom on different sites are calculated.It is found that the adsorbed Co atoms are more favorable on C site (four-fold site) than on any other sites on Si(100) surface and a mixed layer of Co and might exist at Co/Si(100) interface.The charge transfer and the layer projected density of states are also studied.
基金
河南省自然科学基金资助项目 (批准号 :0 1110 5 1111)~~
关键词
化学吸附
钴
硅
低指数单晶面
金属薄膜
chemisorption
cobalt
silicon
low index single crystal surfaces
metallic films.
