CAJ | 학술논문

采用密度泛函理论和非平衡格林函数方法研究了纯净的及带有不同数目的Stone－Wale拓扑缺陷下的扶手椅型单壁，双壁和三壁小管径碳纳米管的能带结构和电子输运性质，通过计算并分析不同偏压下的微分电导和非弹性电子隧穿谱（ IETS），计算结果表明单壁，双壁和三壁碳纳米管的特征偏压区间分别为[－1.0 V，1.0 V]，[－0.5 V，0.5 V]和[－0.25 V，0.25 V]，特征偏压区间内SW拓扑缺陷所产生的电导波动平缓，而特征偏压区间外因缺陷的数目变化所带来的电导波动显著，通过IETS谱线的分析得到单壁，双壁和三壁碳纳米管的特征峰偏压分别为±1.25 V，±0.625 V和±0.125 V．碳纳米管的特征偏压区间和IETS特征峰偏压可为较小管径碳纳米管单壁，双壁和多壁类型的区分提供一种新的途径，同时也为小管径多壁碳纳米管的输运性质在出现拓扑缺陷时的响应提供参考依据．
채용밀도범함이론화비평형격림함수방법연구료순정적급대유불동수목적Stone－Wale탁복결함하적부수의형단벽，쌍벽화삼벽소관경탄납미관적능대결구화전자수운성질，통과계산병분석불동편압하적미분전도화비탄성전자수천보（ IETS），계산결과표명단벽，쌍벽화삼벽탄납미관적특정편압구간분별위[－1.0 V，1.0 V]，[－0.5 V，0.5 V]화[－0.25 V，0.25 V]，특정편압구간내SW탁복결함소산생적전도파동평완，이특정편압구간외인결함적수목변화소대래적전도파동현저，통과IETS보선적분석득도단벽，쌍벽화삼벽탄납미관적특정봉편압분별위±1.25 V，±0.625 V화±0.125 V．탄납미관적특정편압구간화IETS특정봉편압가위교소관경탄납미관단벽，쌍벽화다벽류형적구분제공일충신적도경，동시야위소관경다벽탄납미관적수운성질재출현탁복결함시적향응제공삼고의거．
Using the density-functional theory in combination with non-equilibrium Green’ s function technique, we studied the electronic band structure and transport of small diameter armchair single-walled, double-walled and triple-walled carbon nanotubes with different numbers of Stone-Wale topological defects ( SW) , by calculat-ing and analyzing the differential conductance under different bias and inelastic electron tunneling spectroscopy ( IETS) , the calculation results show that the characteristics of bias interval for small diameter single-walled, double-walled and three-walled CNTs are [-1.0V, 1.0V], [-0.5V, 0.5V] and [ -0.25V, 0.25V], re-spectively;Within the characteristics of bias interval, the fluctuation of differential conductance produced by SW defects are smoothness, while outside the characteristics of the biasing interval, the fluctuation of differential con-ductance volatile which introduced by the changing of SW defects’ number.By analyzing the IETS spectra, the bias of characteristic peaks for single-walled, double-walled and three-walled CNTs are ±1.25V, ±0.625V and ±0.125V, respectively.The characteristics of bias intervals and the bias of IETS peaks for single-walled carbon nanotubes, double-walled and multi-walled type of distinction provide a new way to distinguish small diameter different walled-type of CNTs, but also provide a reference for the response of the transport properties of small di-ameter multi-walled carbon nanotubes when topological defects occur.