C32衍生物C32X2(X=H，F，Cl，Br)的理论研究  

Theoretical Studies on Fullerene C_(32)'s Derivatives C_(32)X_2(X=H,F,Cl,Br)

作　　者：王东来[1] 焦志峰[2] 沈洪涛[1] 翟玉春[1] 

机构地区：[1]东北大学材料与冶金学院,辽宁沈阳110004 [2]南阳医学高等专科学校分析检测实验室,河南南阳473058

出　　处：《东北大学学报（自然科学版）》2008年第9期1310-1313,共4页Journal of Northeastern University(Natural Science)

基　　金：辽宁省教育厅高等学校科学研究资助项目(20060002)

摘　　要：在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C32及其衍生物C32X2(X=H,F,Cl,Br)的几何结构、电子结构和振动频率进行了研究.研究结果表明,C32X2(X=H,F,Cl,Br)均存在着比C32本体更好的离域共轭键,预计它们的稳定性比C32要大,C32X2(X=H,F,Cl,Br)均是势能面上的稳定驻点.振动频率计算表明C32卤化衍生物的稳定性随着卤素原子序数的增大而降低,C—F键稳定化能最大.C32H2和C32F2在所研究的簇分子中是较为稳定的,它们应该能够合成出来.Based on the B3LYP density functional theory,the 6-31G＊-base set of functions was employed to study the geometrics and electronic structures in equilibrium and vibration frequencies of the C32 fullerene and its derivatives C32X2（X=H,F,Cl,Br）.The calculation results indicated that the four structures are stationary points on the potential energy surface of C32X2（X= H,F,Cl,Br） molecules among them C32H2 and C32F2 are more stable and they will probably be synthesized.The calculation of vibration frequency revealed that the stability of halide＇s derivatives decreases with the increasing atomic number of the atoms in halogen,among which the C—F bond shows the max.stabilizing energy.

关 键 词：密度泛函理论 C32 C32X2 电子结构 振动频率 

分 类 号：O641[理学—物理化学]