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采用基于密度泛函理论的第一性原理方法研究了β-碳化硅/(15,0)碳纳米管和β-碳化硅/(16,0)碳纳米管核壳结构的电子结构特性.结果表明,两种核壳异质结构都呈现出金属性,它们的金属性主要是由碳纳米管和碳化硅纳米线表面的原子所贡献的.碳化硅纳米线表面呈现的金属性由其结构本身决定,而对于金属性的(15,0)和半导体性的(16,0)碳纳米管在填充碳化硅纳米线之后都表现出金属性,主要是由于碳纳米管和碳化硅纳米线之间的电荷转移导致的,而并不是由于碳纳米管形变造成的.
The electronic structure of β-SiC / (15,0) carbon nanotubes and β-SiC / (16,0) carbon nanotubes was studied by first-principles method based on density functional theory Shows that both of the core-shell heterostructures exhibit metallicity and their metallicity is mainly contributed by the atoms on the surfaces of the carbon nanotubes and the silicon carbide nanowires.The metallicity presented on the surface of the silicon carbide nanowires is determined by the structure itself , While metallic (15,0) and semiconductive (16,0) carbon nanotubes all exhibit metallicity after filling with silicon carbide nanowires, mainly due to the difference between the carbon nanotubes and the silicon carbide nanowires Of the charge transfer caused, but not caused by the deformation of carbon nanotubes.