| 富勒烯C_(100)及其衍生物C_(100)X_4的理论研究 |
| |
| 引用本文： | 王东来,顾惠敏,沈洪涛,翟玉春.富勒烯C_(100)及其衍生物C_(100)X_4的理论研究[J].东北大学学报(自然科学版),2009,30(2):238-241. |
| |
| 作者姓名： | 王东来 顾惠敏 沈洪涛 翟玉春 |
| |
| 作者单位： | 东北大学,材料与冶金学院,辽宁,沈阳,110004 |
| |
| 基金项目： | 辽宁省教育厅高等学校科学研究项目 |
| |
| 摘 要： | 在混合密度泛函B3LYP理论下,用6-31G*基函数对富勒烯C100分子的6个能量较低异构体及基于能量最低异构体衍生物C100X4(X=H,F,Cl,Br)的几何结构、电子结构进行了研究.计算结果表明:D2C100是最稳定的,C100X4(X=H,F,Cl)的形成均为放热反应.振动频率计算表明,C100X4(X=H,F,Cl,Br)均是势能面上的稳定驻点,C100F4在所研究的簇分子中是较为稳定的,应该能够合成出来.
|
| 关 键 词： | 密度泛函理论 C100 C100X4 电子结构 振动频率 |
Theoretical Studies on Fullerene C_(100) and Its Derivatives C_(100)X_4 |
| |
| WANG Dong-lai,GU Hui-min,SHEN Hong-tao,ZHAI Yu-chun.Theoretical Studies on Fullerene C_(100) and Its Derivatives C_(100)X_4[J].Journal of Northeastern University(Natural Science),2009,30(2):238-241. |
| |
| Authors: | WANG Dong-lai GU Hui-min SHEN Hong-tao ZHAI Yu-chun |
| |
| Institution: | WANG Dong-lai,GU Hui-min,SHEN Hong-tao,ZHAI Yu-chun (School of Materials & Metallurgy,Northeastern University,Shenyang 110004,China.) |
| |
| Abstract: | According to the B3LYP density functional theory,the 6-31G* basis set was employed to study the equilibrium geometrics and electronic structures of six lower-energy isomers of fullerene C100 and its derivatives C100X4(X=H,F,Cl,Br) which are based on lowest energy.The calculation results indicated that the D2 C100 isomer is of the most stable structure and the reactions of C100X4(X=H,F,Cl) are all exothermic.The calculated results of vibration frequencies showed that the four structures of C100X4(X=H,F,Cl,Br... |
| |
| Keywords: | C100 C100X4 |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《东北大学学报(自然科学版)》浏览原始摘要信息 |
| 点击此处可从《东北大学学报(自然科学版)》下载免费的PDF全文 |
|
