首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Quantum chemical calculations of N@Cn endofullerenes (n ≤ 60)
Authors:N N Breslavskaya  A A Levin  A L Buchachenko
Institution:(1) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991 Moscow, Russian Federation;(2) Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432 Chernogolovka, Moscow Region, Russian Federation
Abstract:The geometric parameters and energy characteristics of small endofullerenes N@Cn (n = 20, 24, 30, 32, 40, 50) and N@C60 in the quartet ground state were calculated by the B3LYP/6-31G* method. The N atom is located at the center of the carbon cage in all molecules except N@C30, where it is bound to the cage wall. Encapsulation of nitrogen atom has little effect on the fullerene cage geometry for n = 40, 50, and 60. No significant charge transfer from the N endo-atom to the cage was revealed for all the N@Cn endofullerenes studied. The calculated spin density on the nitrogen endo-atom increases as the size (n) of the carbon cage increases. The relative stabilities of Cn fullerenes and corresponding endofullerenes N@Cn are discussed. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 15–20, January, 2006.
Keywords:small fullerenes  endofullerenes  inclusion energy  quantum chemical calculations  density functional theory
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号