金属富勒烯包合物MC结构和稳定性的理论研究-Journalof.PDF

第28 卷第5期 东 北 大 学 学 报 ( 自 然 科 学 版 ) Vol28, No. 5 2 00 7 年 5 月 Journal of Northeastern U niversit ( Natural Science) M a 2 0 0 7 M @C50 王东来, 顾惠敏, 沈洪涛, 翟玉春 ( , 110004) : B3LYP , LA NL2DZ D , D C 5h 3 50 M @ C [ M = Be, Mg , Ca, Sr, Ba] 50 , , M ( Be ) , D M @ C D M @ C 5h 50 3 50 ; M D M @ C , ; 5h 50 , D Sr @ C , Ba@ C 5h 50 50 : ; ; ; ; : P 641 : A : 1005-3026( 2007) 05-0683-04 Theoretical Study on Structures and Stabilities of Endofullerenes M @ C50 WAN G Dong-lai, GUH ui-min, SHEN Hong-tao, ZHA I Yu-chun ( School of Materials Metallurg , Northeastern Universit , Shen ang 110004, China. Correspondent : WANG Dong-lai, E-mail: donglaiwang @ 163. com) Abstract: Based on the B3LYP densit functional theor , the LANL2DZ basis set w as emplo ed to stud the equilibrium geometries and vibration frequencies of tw o kinds of the isomers C w ith 50 D 5h/ D 3 s mmetr and the clathrate M @ C50[ M = Be, Mg , Ca, Sr, Ba] as the 2nd main group formed w ith the isomers as radicals. The energ level difference of frontier molecular orbital, net atomic charge and binding energ were calculated. The results indicated that the endofullerenes D 5h M @ C50 are more stable than the D 3 M @ C50 . For the same s mmetr D5h, the stabilities of different endofullerenes are in order of their atomic number