中文摘要：

对Sm@C_（3v）（134）-C_（94）的原位高压红外吸收光谱的测试,可以用来研究碳笼在高压下的形变过程和金属对碳笼形变的影响.理论计算模拟结果和常压下Sm@C_（3v）（134）-C_（94）的中红外波段的振动模式大致相符.Sm@C_（3v）（134）-C_（94）碳笼的形变随着压力升高而愈加剧烈,且在高压下的形变是各向异性的,远离Sm原子的部分比靠近Sm原子的部分形变更加明显,这是由于Sm原子对附近碳笼起到支撑作用.Sm@C_（3v）（134）-C_（94）的HOMO-LUMO带隙值随压力变化而变化：压力小于8GPa时,该值缓慢减小;压力在8~14GPa之间,碳笼形变剧烈,分子间相互作用增强,带隙值迅速减小;当压力超过14GPa,分子间排斥力增大,从而阻碍分子靠近,带隙值变化缓慢.这一结果将对金属富勒烯及其相关材料的高压下结构研究提供帮助.

英文摘要：

In situ Fourier transform infrared absorption spectrum investigation of Sm@C_（3v）（134）-C_（94） under high-pressure can be used to study the deformation process of the metallofullerene carbon cage and the impact of the metal atoms incased on the above process.Through calculation,the mid-infrared band vibration mode of Sm@C_（3v）（134）-C_（94） was basically consistent with that in usual atmospheric pressure.With the pressure rising,the Sm@C_（3v）（134）-C_（94） carbon cage deformed more severely.The deformation of the whole Sm@C_（3v）（134）-C_（94） carbon cage under high pressure was anisotropic.It was more serious at the partial cage where away from the Sm atom,which could be obviously attributed to the supporting role of the nearer Sm atom.Generally,the HOMOLUMO band gap of Sm@C_（3v）（134）-C_（94） tended to decrease with the increasing pressure.It decreased slowly while the pressure was lower than 8GPa;but decreased rapidly when the pressure varied from 8GPa to 14 GPa,which mightascribe to the serious deformation of the carbon cage and the enhancement of the molecular interaction.Above 14 GPa,the band gap changed slowly due to the increasing inter-molecular repulsion.This paper can provide help for the research on metallofullerenes and those related materials in the future.