CAJ | 학술논문

以(4，2)型手性碳纳米管为例，介绍利用晶体的对称性建立约化矩阵的方法。通过约化矩阵，将动力学矩阵约化成准对角形式，求解准对角形式的动力学矩阵得到本征值与本征矢。与直接求解动力学矩阵相比，经过约化处理的计算过程大幅度节省计算时间，并且计算结果按振动模对称性排序，省去分析本征矢判断本征值所属振动模对称性的步骤。
이(4，2)형수성탄납미관위례，개소이용정체적대칭성건립약화구진적방법。통과약화구진，장동역학구진약화성준대각형식，구해준대각형식적동역학구진득도본정치여본정시。여직접구해동역학구진상비，경과약화처리적계산과정대폭도절성계산시간，병차계산결과안진동모대칭성배서，성거분석본정시판단본정치소속진동모대칭성적보취。
Taking(4,2)chiral carbon nanotube as an example,we discussed the establishment of a reduced matrix based on crystal symmetry. The dynamical matrix was reduced to quasi diagonal form by reduced matrix to obtain the eigenvalues and eigenvectors of the matrix. Compared with the unreduced dynamical matrix,the reduced matrix can greatly reduce the com-putation time and the results were sequenced according to the symmetry of vibration mode. Therefore,analysis of the sym-metry of vibration mode became unnecessary.