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C₆₀富勒烯及其非经典衍生物:C₅₈,C₅₉和C₆₂的第一性原理计算

First-principles calculations of C₆₀ and its nonclassical derivatives: C₅₈,C₅₉,C₆₂

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【Author】 YUE Xin1,ZHAO Ji-jun2,QIU Jie-shan1(1.State Key Laboratory of Fine Chemicals,School of Chemical Engineering,Dalian University of Technology,Dalian 116024,China;2.State Key Laboratory of Materials Modification by Laser,School of Physics and Optoelectronic Technology,College of Advanced Science and Technology,Dalian University of Technology,Dalian 116024,China)

【机构】大连理工大学化工学院精细化工国家重点实验室；大连理工大学高科技研究院三束材料国家重点实验室；大连理工大学化工学院精细化工国家重点实验室大连116024；大连116024；

【摘要】利用密度泛涵理论对具有四元环、五元环、六元环、七元环、八元环和九元环等的C60富勒烯及其非经典衍生物:C62,C60,C59和C58共8个笼状分子进行了结构优化和电子结构计算,得到平衡构型下的结合能、HOMO-LUMO能隙、电离能、电子亲和能.对具有缺陷环的富勒烯,还研究了H2分子的贯穿行为,讨论了贯穿势垒与缺陷环尺寸的关系.更多还原

【Abstract】 Density functional theory calculations were performed to investigate the C60 fullerene and its nonclassical derivatives Cx(x=58,59,60,62) with four-,five-,six-,seven-,eight-,and nine-membered rings.Geometry optimizations of the neutral and charged fullerenes were performed and the electronic structures were discussed.For the fullerenes with larger defective rings,we investigated the penetration behavior of H2 molecule and obtained the relationship between penetration barrier and ring size.更多还原