The density functional study of the stabilities,bond characters,static linear polarisabilities,and aromaticities of the 'in-out' isomerism H_(n-60)@C_nH_(60)(n=70,72,74)  

作　　者：唐春梅 朱卫华 邓开明 

机构地区：[1]College of Science,Hohai University [2]Department of Applied Physics,Nanjing University of Science and Technology

出　　处：《Chinese Physics B》2010年第11期372-375,共4页中国物理B（英文版）

基　　金：Project supported by the Special Foundation of National Natural Science(Grant No. 10947132);the Research Starting Foundation of Hohai University (Grant No. 2084/40801130);the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311);the Excellent Innovation Personal Support Plan of Hohai University;the Fundamental Research Funds for the Central Universities

摘　　要：This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the ＇in-out＇ isomerism Hn-60@CnH60 （n = 70, 72, 74）. The binding energies, C H bond energies, and energy gaps explore that the ＇in-out＇ isometric perhydrogenation of Cn （n = 70, 72, 74） can remarkably improve the stabilities. The static linear polarisabilies of Hn 60@CnH60 （n = 70, 72, 74） are indeed relative to their shapes, while they show almost nonaromatic character. This study can suggest that the ＇in-out＇ isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials.This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the ＇in-out＇ isomerism Hn-60@CnH60 （n = 70, 72, 74）. The binding energies, C H bond energies, and energy gaps explore that the ＇in-out＇ isometric perhydrogenation of Cn （n = 70, 72, 74） can remarkably improve the stabilities. The static linear polarisabilies of Hn 60@CnH60 （n = 70, 72, 74） are indeed relative to their shapes, while they show almost nonaromatic character. This study can suggest that the ＇in-out＇ isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials.

关 键 词：CnHn C70H70 C72H72 density functional 

分 类 号：O561[理学—原子与分子物理]