Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface
复制标题
DOI：
10.1016/j.susc.2006.08.043
复制
发表时间：
2006-12-15
期刊：
影响因子：
1.9
通讯作者：
Suo, Yourui
中科院分区：
文献类型：
--
作者：
Liu, Yongjun;Li, Menghua;Suo, Yourui
为了评价An、Ag和Cu原子与纯净Si（111）表面的相互作用，采用杂化(U)B3LYP密度泛函理论方法研究了两种硅簇Si(4)H(7)和Si(16)H（20）及其金属配合物。结果表明：(1)不同吸附位置的结合能较大（根据金属原子和吸附位置的不同，结合能在1.2 ~ 2.6 eV之间），表明金属原子与硅表面存在较强的相互作用；(2)最有利的吸附位点为顶部(T)位点。Mulliken居群分析表明，在上(T)位体系中，金属原子与表面Si原子的悬垂键形成共价键。(c) 2006 Elsevier B.V.版权所有
To evaluate the interactions between the atoms of An, Ag and Cu and clean Si(111) surface, two types of silicon clusters Si(4)H(7) and Si(16)H(20) together with their metal complexes were studied by using hybrid (U)B3LYP density functional theory method. Optimized geometries and energies on different adsorption sites indicate that: (1) the binding energies at different adsorption sites are large (ranging from similar to 1.2 to 2.6 eV depend on the metal atoms and adsorption sites), suggesting a strong interaction between metal atom and silicon surface; (2) the most favorable adsorption site is the on top (T) site. Mulliken population analysis indicated that in the system of on top (T) site, a covalent bond is formed between metal atom and dangling bond of surface Si atom. (c) 2006 Elsevier B.V. All rights reserved.