An ab initio cluster study of the structure of the Si(001) surface
An ab initio cluster study of the structure of the Si(001) surface
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Si(001) 表面结构的从头算簇研究
DOI：
10.1063/1.480930
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发表时间：
2000
影响因子：
4.4
通讯作者：
M. Gordon
中科院分区：
文献类型：
--
作者：
J. R. Shoemaker;L. Burggraf;M. Gordon
采用双 zeta 加偏振 (DZP) 基组和广义价键 (GVB) 波函数对不同大小的团簇进行从头计算，以研究此类团簇作为硅表面研究原型的效用，并研究所用理论水平对预测结果的影响。这项工作建立在 Goddard 于 1982 年和 Paulus 于 1998 年发表的里程碑式论文的基础上，这些论文证明硅二聚体键的单一参考波函数描述是不正确的，并且多参考描述会导致包含一个二聚体的硅簇中出现对称二聚体。这项工作表明，对 Si(100) 表面的簇模型施加任意几何约束（将地下原子固定在晶格位置）也可能导致非物理结果。在没有几何限制的情况下对最大簇的计算表明，由于二聚体键形成而导致的表面重排在......
Ab initio calculations, employing double zeta plus polarization (DZP) basis sets and generalized valence bond (GVB) wave functions, have been performed on clusters of varying size, to investigate the utility of such clusters as prototypes for the study of silicon surfaces, and to investigate the effect of the level of theory used on predicted results. This work builds on landmark papers by Goddard in 1982 and Paulus in 1998 that demonstrate that a single reference wave function description of the silicon dimer bond is incorrect, and that a multireference description results in a symmetric dimer in a silicon cluster containing one dimer. In this work, it is shown that the imposition of arbitrary geometrical constraints (fixing subsurface atoms at lattice positions) on cluster models of the Si(100) surface can also lead to nonphysical results. Calculations on the largest clusters, without geometrical constraints, reveal that surface rearrangement due to dimer bond formation is “felt” several layers into the...