Possibility of Semiconducting Quasicrystal in Boron-Rich Solids —Cohesive Energy Calculation and Transformation from Amorphous Phase—

Abstract

Boron-rich solids are great candidates for a semiconducting quasicrystal because they have various semiconducting crystalline structures with icosahedral clusters (B 12 ). Analyzing the crystalline structure of α- and β-rhombohedral boron as an approximant structure of quasicrystal, the atomic structure of two unit cells (prolate and oblate rhombohedra) of the icosahedral quasicrystal are constructed. The cohesive energies of the α-, β-boron and α-boron type quasicrystal are estimated using molecular orbital total energy calculation. According to the calculation, the realization of a-boron type quasicrystal is expected. A neutral B 12 H 12 icosahedral cluster is distorted to a cubic or rhombohedral one by the Jahn-Teller effect