An embedded cluster study of dimer buckling on the Si(100) surface
作者： Cheng Yang , S. Y. Lee , H. Chuan Kang
DOI: 10.1063/1.474680
关键词: Silicon 、 Cluster (physics) 、 Surface (mathematics) 、 Ground state 、 Density functional theory 、 Slab 、 Buckling 、 Atomic physics 、 Chemistry 、 Relaxation (physics)
摘要: Both Si9H12 and Si15H16 cluster models for the Si(100) surface were studied using Hartree–Fock molecular-orbital method density functional theory. Our investigation shows that ground state of consists buckled dimers, contrary to results a number previous embedded calculations, but in agreement with some recent slab calculations. The relaxation constraints used studies probably do not model layers adequately.
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