CAJ | 학술논문

采用广义梯度近似(Generalized gradient approximation, GGA)密度泛函理论与非平衡态格林函数(Non-equilibrium Green's function, NEGF)相结合的方法对两端封闭型单壁(6,0)碳纳米管进行电子传输的理论研究.在温度为300 K的条件下,对不同长度(6,0)单壁碳纳米管(SWNT)进行电子透射概率计算.结果显示,两端封闭型(6,0)碳纳米管的电子传输属于量子化传输模式,并随着碳纳米管长度的增加,某些电子透射概率峰值所对应的能量值并未有大的变化,且呈现线性分布;两端封闭型单壁(6,0)碳纳米管中电子的传输接近无散射弹道传输模式,该系统概率尖峰能量的平均间距约为n×2.2 eV,n为整数且1≤n≤6.
채용엄의제도근사(Generalized gradient approximation, GGA)밀도범함이론여비평형태격림함수(Non-equilibrium Green's function, NEGF)상결합적방법대량단봉폐형단벽(6,0)탄납미관진행전자전수적이론연구.재온도위300 K적조건하,대불동장도(6,0)단벽탄납미관(SWNT)진행전자투사개솔계산.결과현시,량단봉폐형(6,0)탄납미관적전자전수속우양자화전수모식,병수착탄납미관장도적증가,모사전자투사개솔봉치소대응적능량치병미유대적변화,차정현선성분포;량단봉폐형단벽(6,0)탄납미관중전자적전수접근무산사탄도전수모식,해계통개솔첨봉능량적평균간거약위n×2.2 eV,n위정수차1≤n≤6.
The density functional theory of the generalized gradient approximation(GGA) and the non-equilibrium Green's function(NEGF) were adopted to calculate the electronic transport properties of single wall with two-end-capped (6,0) carbon nanotube. The probability of the electronic transmission of the carbon nanotube with different lengths was calculated on the condition of 300 K temperature. The results show that the transport in two-end-capped (6,0) carbon nanotube is a quantized mode. As the length increases, the energies at the transmission peaks distribute linearly and do not vary obviously. It means that the electronic transmission in carbon nanotube is close to a ballistic mode. The distance between the transmission peaks was also calculated and its average value is about n·2.2 eV, n is an integer and 1≤n≤6.