CAJ | 학술논문

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.
채용기우밀도범함이론적제일성원리방법연구료β-탄화규/(15,0)탄납미관화β-탄화규/(16,0)탄납미관핵각결구적전자결구특성.결과표명,량충핵각이질결구도정현출금속성,타문적금속성주요시유탄납미관화탄화규납미선표면적원자소공헌적.탄화규납미선표면정현적금속성유기결구본신결정,이대우금속성적(15,0)화반도체성적(16,0)탄납미관재전충탄화규납미선지후도표현출금속성,주요시유우탄납미관화탄화규납미선지간적전하전이도치적,이병불시유우탄납미관형변조성적.
@@@@The structural and electronic properties ofβ-SiC/(15, 0) carbon nanotube (CNT) andβ-SiC/(16, 0)CNT core-shell structure are studied by using first-principles method based on the density functional theory. The results show that the two heterostructures are metallic. Their metallic properties are contributed by the atoms from the CNTs and the surface of SiC nanowires. The metallic property of the SiC nanowire is determined by its structure. However, the fact that the metallic (15, 0) and semiconducting (16, 0) CNTs both show the metallic properties after filling the SiC nanowires, is due to not the deformation of CNTs, but the charge transfer between CNTs and SiC nanowires.