[1]邵景玲,史荣卫,朱小蕾,等.CnN4(n=2～10)团簇的结构和性质的密度泛函理论研究[J].南京师大学报(自然科学版),2008,31(03):81-85.
　Shao Jingling,Shi Rongwei,Zhu Xiaolei,et al.A DFT Study on the Structures and Properties of CnN4（n=2～10） Clusters[J].Journal of Nanjing Normal University(Natural Science Edition),2008,31(03):81-85.
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CnN4(n=2～10)团簇的结构和性质的密度泛函理论研究()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第31卷
期数:
2008年03期
页码:
81-85
栏目:
化学
出版日期:
2008-09-30

文章信息/Info

Title:
A DFT Study on the Structures and Properties of CnN4（n=2～10） Clusters
作者:
邵景玲;史荣卫;朱小蕾;陆小华;
南京工业大学化学化工学院, 江苏南京210009
Author(s):
Shao Jingling; Shi Rongwei; Zhu Xiaolei; Lu Xiaohua
School of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
关键词:
氮化碳团簇;  密度泛函理论;  电离能;  电子亲合能
Keywords:
carbon n itr ide cluster;  DFT;  ioniza tion energy;  e lec tron affinity
分类号:
O613.71
摘要:
利用B3LYP/6-31G(d)//CCSD(T)/6-31G(d)方法计算了5个系列的氮掺杂碳团簇CnN4(n=2~10)的结构、能量和物理性质,并对优化的结构进行了频率分析.计算结果表明,系列1、系列4和系列5的结构和性质表现出不同程度的奇偶交替变化.根据相对能量、成键能、垂直电离能、垂直电子亲合能、前线轨道能隙等性质对5个系列的团簇的结构、稳定性和得失电子能力进行了讨论.
Abstract:
Geom etr ies, ene rg ies, physical prope rties o f five c lasses o f CnN4 ( n= 2~ 10) c lusters are computed us ing the B3LYP /6- 31G ( d ) / /CCSD( T) /6- 31G ( d ) m ethod fo llow ed by v ibra tiona l frequency ana ly sis. Results dem onstrate tha t the geom etr ies and properties of the clusters o f ser ies 1, 4, and 5 exh ib it odd /even a lternation chang e. The structures, stabilities, and ab ilities o f push-pu ll e lectron of these c lusters are d iscussed based on the re la tive ene rgy separation, bind ing energy per atom, vertica l ionization ene rgy, ve rtica l e lectron affinity, and energy gap o f frontie r orbita ls ( HOMO and LUMO).

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备注/Memo

备注/Memo:
基金项目: 江苏省科技厅自然科学基金( BK2005118 )资助项目.
通讯联系人: 朱小蕾, 教授, 博士, 研究方向: 分子模拟. E-m ail: xlzhu@ n ju t. edu. cn; 陆小华, 教授, 博士, 研究方向: 化工热力学及分子和界面化学工程. E-m ail:xhlu@ n ju t. edu. cn
更新日期/Last Update: 2013-05-05