机构地区: 郑州大学物理工程学院
出 处: 《物理学报》 2005年第9期4313-4318,共6页
摘 要: 采用StillingerWeber势对不同温度下解理Si(001)表面的原子几何结构进行等温分子动力学模拟.模拟结果表明Si(001)表面除主要的p(2×1)结构之外,较低温度下还会有双悬挂键的单原子结构存在;较高温度下表面还会存在c(2×2)和三聚体等亚稳态结构;接近表面熔化温度时,双悬挂键单原子、c(2×2)和三聚体等亚稳态结构都消失,表面只存在稳定的p(2×1)结构. By using Stillinger-Weber potential, we have carried out the constant temperature molecular dynamics simulations of surface structures on Si(001) at different temperatures. Our results show that the dimers rearranged into p(2 × 1) cell are the primary structure on Si(001) surface. Besides this, trimers and c(2 × 2) metastable structures as well as two-dangling-bond single atoms are observed on the surface at different temperatures. Up to the surface melting temperature, these metastable structures disappear and the simple p(2 × 1) structure remains on the surface.