用于C_(60)纳米分子振动分析的碳-碳键合单元及坐标变换  

A C-C bonding element and coordinate transformation for vibrational analysis of C_(60) nano-molecule

作　　者：曾攀[1] 杨学贵[1] 杜婧[1] 

机构地区：[1]清华大学机械工程系先进成形制造教育部重点实验室,北京100084

出　　处：《计算力学学报》2008年第2期150-155,共6页Chinese Journal of Computational Mechanics

基　　金：国家自然科学基金(10172054)资助项目

摘　　要：C60是一种纳米分子,具有许多非常重要的物理化学性质,采用Raman光谱可以测得它的分子振动特征,正是这种振动特征可以明显地表征出它的分子结构和原子键合关系。本文基于分子力学的基本分析原理,给出一种用于描述碳-碳共价键在小位移情形下力能关系的计算单元,称为碳-碳键合单元,重点讨论该单元在实际建模过程中的坐标变换问题,将所建立的碳-碳键合单元用于C60纳米分子的振动分析,分别给出了C60纳米分子的Ag(1)、Ag(2)、Hg(1)三个特征振型和频率,并与群论的分析结果、Raman光谱实验结果进行比较,证明了所提出分析方法的正确性和实用性。C60 is a new nano-molecule with many important physical and chemical properties. General Raman spectrum is used to measure the vibrational properties, which can identify the structure of its molecule and the bonding relationship between atoms. Based on the principle of molecular mechanics, the paper proposes a computational element to describe the force and energy relation of a C-C covalent bond,termed Carbon-Carbon Bonding Element （CCBE）. Some focuses are put on the coordinate transformation of CCBE when modeling. The vibrational modes of C60 nano-molecule are investigated via CCBE.The resulted modes. Ag（1）, Ag（2）, Hg（1）, are totally present, which are compared with those by group theory and Raman experiment. It is verified that the CCBE is an effective and practical method.

关 键 词：碳-碳键合单元 C60 分子振动 坐标变换 

分 类 号：TU313.3[建筑科学—结构工程] O328[理学—一般力学与力学基础]