Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C60 Fullerenes  

作　　者：LI Xiao-Dong TANG Yong-Jian CHENG Xin-Lu ZHANG Hong 李晓东;唐永建;程新路;张红(College of Physical Science and Technology,Sichuan University,Chengdu 610065;Research Center of Laser Fusion,China Academy of Engineering Physics,Mianyang 621900;Institution of Atomic and Molecular Physics,Sichuan University,Chengdu 610065)

机构地区：[1]College of Physical Science and Technology,Sichuan University,Chengdu 610065 [2]Research Center of Laser Fusion,China Academy of Engineering Physics,Mianyang 621900 [3]Institution of Atomic and Molecular Physics,Sichuan University,Chengdu 610065

出　　处：《Chinese Physics Letters》2011年第11期99-102,共4页中国物理快报（英文版）

基　　金：by the National Natural Science Foundation of China under Grant Nos 11074176 and 10976019;the Research Fund for the Doctoral Program of Higher Education of China under Grant No 20100181110080.

摘　　要：The potential energies of H2 molecules with partially truncated and open cage C_(60) fullerenes,including C_(58),C_(55),C_(54)(I),C54(II)and C_(46),are investigated by means of the density functional theory method.The energy barrier for one H2 molecule(with two postures)entering into the nanocage decreases from 435.59(513.45)kcal/mol to 3.64(¡2.06)kcal/mol with the increase of the truncated pore.The grand canonical Monte Carlo simulations reveal that each nanocage can accommodate only one H_(2) molecule inside its cavity at both 77K and 298 K.All the other H2 molecules are adsorbed round the truncated pores outside the nanocages.Exceptionally,the truncated C_(46) can store 2.28wt%H2 molecules at 77 K.Therefore,the truncating part of the C60 molecule may be a novel idea to explore C_(60) fullerene as a hydrogen storage material.

关 键 词：material TRUNCATED adsorbed 

分 类 号：O62[理学—有机化学]