Abstract
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.
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