CAJ | 학술논문

采用从头计算法对锯齿豆荚管C60@（n,0）的结构与电子性质进行量子化学计算,结果表明,在由一条松散堆积的富勒烯链填充的纳米管之费米能级附近电子结构可以近似为这两个已发生固定相对位移组成部分电子结构的叠加.把这种固定的能带位移近似扩展到由一条密堆积C60链严格填充的（n,0）纳米管中,在电子性质方面会出现一种从半导体（n=17）到金属（n=18～19）的戏剧性变化.并且有报道C60填充（17,0）半导体纳米管所形成的导带上之精细双峰结构已被观察到.这种理论上最小的纳米豆荚其直径为1.064nm.
채용종두계산법대거치두협관C60@（n,0）적결구여전자성질진행양자화학계산,결과표명,재유일조송산퇴적적부륵희련전충적납미관지비미능급부근전자결구가이근사위저량개이발생고정상대위이조성부분전자결구적첩가.파저충고정적능대위이근사확전도유일조밀퇴적C60련엄격전충적（n,0）납미관중,재전자성질방면회출현일충종반도체（n=17）도금속（n=18～19）적희극성변화.병차유보도C60전충（17,0）반도체납미관소형성적도대상지정세쌍봉결구이피관찰도.저충이론상최소적납미두협기직경위1.064nm.
By using first-principles calculations,it is found that the electronic structures near the fermi level of the nanotubes rigidly filled by a loose-packed fullerene chain can be approximated by a sum of those of the two constituents that are rigidly shifted.Extending this rigid band shift approximation to the(n,0) nanotubes rigidly by a close-packed C60 chain,a dramatic change in electronic properties from semiconductor(n=17) to metal(n=18 and 19) is seen,and the recently observed fine double peak structure on the conduction band of the semiconducting nanotube induced by C60 encapsulation is well reproduced.The theoretical smallest diameter of a nanopeapod is 1.064NM.