| C60富勒烯及其非经典衍生物:C58,C59和C62的第一性原理计算 |
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| 引用本文： | 岳锌,赵纪军,邱介山.C60富勒烯及其非经典衍生物:C58,C59和C62的第一性原理计算[J].原子与分子物理学报,2007,24(2):427-430. |
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| 作者姓名： | 岳锌 赵纪军 邱介山 |
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| 作者单位： | 1. 大连理工大学化工学院精细化工国家重点实验室,大连,116024
2. 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,116024 |
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| 基金项目： | 国家自然科学基金;辽宁省自然科学基金 |
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| 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.
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| 关 键 词： | 非经典富勒烯 密度泛函理论 构型 电离势 电子亲和能 |
| 文章编号： | 1000-0364（2007）02-0427-04 |
| 收稿时间： | 2006/12/30 |
| 修稿时间： | 2006-12-30 |
First-principles calculations of C60 and its nonclassical derivatives: C58, C59, C62 |
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| YUE Xin,ZHAO Ji-jun,QIU Jie-shan.First-principles calculations of C60 and its nonclassical derivatives: C58, C59, C62[J].Journal of Atomic and Molecular Physics,2007,24(2):427-430. |
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| Authors: | YUE Xin ZHAO Ji-jun QIU Jie-shan |
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| Institution: | 1. State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dslian University of Technology, Dalian 116024,China; 2. State Key Laboratory of Materials Modification by Laser, School of Physics and Optoelectrcnic Technology,College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024,China |
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| 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. |
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| Keywords: | nonclassical fullerenes density functional theory geometry ionization potential energy electron affinity energy |
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