Crystalline structures as an approximant of quasicrystal and distortion of B12 icosahedron in boron-rich solids: Search for semiconducting quasicrystal
Crystalline structures as an approximant of quasicrystal and distortion of B12 icosahedron in boron-rich solids: Search for semiconducting quasicrystal
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富硼固体中近似准晶的晶体结构和 B12 二十面体的变形：寻找半导体准晶
DOI：
10.1080/01411599308210270
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发表时间：
1993
影响因子：
1.6
通讯作者：
H. Ino
中科院分区：
文献类型：
--
作者：
K. Kimura;A. Hori;H. Yamashita;H. Ino
摘要 将α-菱面体硼和β-菱面体硼的晶体结构作为准晶的近似结构进行分析，构建了二十面体准晶的两种晶胞（长方和扁方菱面体）的原子结构。根据分子轨道计算，中性B 12 H 12 二十面体团簇通过Jahn-Teller效应扭曲成立方体或菱形六面体型。 β-菱面体硼和K2B12H12中B 12 的畸变与计算中的最低能量畸变具有相同的符号。在α-菱面体型结构中，B12的畸变与菱面体轴角相关，B6O的角度最接近二十面体角，B-C的畸变最小。在非晶 B-C 薄膜的结晶过程中发现了亚稳定相。
Abstract Analyzing the crystalline structure of α- and β-rhombohedral boron as an approximant structure of a quasicrystal, atomic structures of two unit cells (prolate and oblate rhombohedra) of icosahedral quasicrystal are constructed. According to molecular orbital calculation, a neutral B 12 H 12 icosahedral cluster is distorted to a cubic or rhombohedral type by the Jahn–Teller effect. The distortion of B 12 in the β-rhombohedral boron and K2B12H12 has the same sign as the lowest energy distortion in the calculation. Among the α-rhombohedral type structures, the distortion of B12 is correlated with the rhombohedral axis angle, and the angle is the closest to the icosahedral angle for B6O and the distortion is the smallest for B–C. A meta-stable phase has been found on the way towards crystallization of amorphous B–C films.