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Optimized geometry and electronic structure of graphyne-like silicyne nanoribbons
2013
Chinese Physics B
Silicyne, a silicon allotrope, which is closely related to silicene and has graphyne-like structure, is theoretically investigated in this work. Its optimized geometry and electronic band structure are calculated by means of the first-principles frozen-core projector-augmented wave method implemented in the Vienna ab initio simulation package (VASP). We find that the lattice parameter is 9.5Å, the silicon chain between hexagons is composed of disilynic linkages (-Si≡Si-) rather than cumulative
doi:10.1088/1674-1056/22/5/057303
fatcat:2eviraoltvdtdj2rwzu2axryvu