[1]顾景阳,江丽芝,王寅,等.新设计的碳纳米锥-碱金属配合物的第一超极化率的理论研究[J].南京师大学报(自然科学版),2011,34(04):72-76.
 Gu Jingyang,Jiang Lizhi,Wang Yin,et al.Theoretical Study on the First Hyperpolarizability of New Carbon Nanocone-Alkali Metal Complexes[J].Journal of Nanjing Normal University(Natural Science Edition),2011,34(04):72-76.
点击复制

新设计的碳纳米锥-碱金属配合物的第一超极化率的理论研究()
分享到:

《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

卷:
第34卷
期数:
2011年04期
页码:
72-76
栏目:
化学
出版日期:
2011-12-20

文章信息/Info

Title:
Theoretical Study on the First Hyperpolarizability of New Carbon Nanocone-Alkali Metal Complexes
作者:
顾景阳江丽芝王寅朱小蕾
南京工业大学化学化工学院,材料化学工程国家重点实验室,江苏南京210009
Author(s):
Gu JingyangJiang LizhiWang YinZhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering, Nanjing University of Technology,Nanjing 210009,China
关键词:
碳纳米锥非线性光学第一超极化率碱金属配合物
Keywords:
carbon nanoconenon-linear opticsfirst hyperpolarizabilityalkali complexes
分类号:
TB383.1
摘要:
利用B3LYP/6-31G(d)方法优化了设计的18个碳纳米锥碱金属配合物,通过频率分析证实了它们的稳定性.利用BHandHLYP/6-31G(d)方法计算了分子第一超极化率.研究结果表明,系列C和系列D体系较小的跃迁能和较大的振子强度是它们具有较大第一超极化率的主要原因.系列A,B,C和D体系的分子第一超极化率与双能级模型吻合较好.
Abstract:
The eighteen carbon nanocone-alkali metal complexes designed are optimized at the B3LYP/6 - 31G( d) level. Vibrational frequency analysis is performed on the optimized structures to confirm that they are stable at the same level. The first hyperpolarizabilities,and other physical properties of the designed molecules are computed at the BHandHLYP/6 - 31G( d) level. Results demonstrate that the larger first hyperpolarizabilities of series C and D are ascribed to smaller transition energies and larger oscillator strengths. The first hyperpolarizabilities of series A - D satisfy the two-energy model.

参考文献/References:

[1] Moreno J P,Zhao Y X,Clays K, et al. Modulated conjugation as a means of improving the intrinsic hyperpolarizability[J]. J Am Chem Soc,2009,131( 14) : 5 084-5 093.
[2] Sumio lijima. Helical microtubules of graphitic carbon[J]. Nature, 1991,354( 7) : 56-58.
[3] Ajayan P M,Iijima S. Capillarity induced filling of carbon nanotubes[J]. Nature,1993,361: 333-334.
[4] Fagana S B,Souza Filho A G,Mendes Filho J,et al. Electronic properties of Ag and CrO3 filled single-wall carbon nanotubes [J]. Chemical Physics Letters,2005,406: 54-59.
[5] Raptis S G,Papadopoulos M G,Sadlej A J. Hexalithiobenzene: a molecule with exceptionally high second hyperpolarizability [J]. Phys Chem Chem Phys,2000,2: 3 393-3 399.
[6] Champagne B,Spassova M,Jadin J B, et al. Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains[J]. J Chem Phys, 2002,116( 9) : 3 935-3 946.
[7] Ma F,Zhou Z J,Li Z R, et al. Lithium salt of end-substituted nanotube: structure and large nonlinear optical property[J]. Chemical Physics Letters,2010,488: 182-186.
[8] Ge M,Sattler K. Observation of fullerene cones [J]. Chem Phys Lett,1994,220: 192.
[9] Shenderova O A,Lawson B L,Areshkin D, et al. Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones[J]. Nanotechnology,2001,12: 191-197.
[10] Kurtz H A,Stewart J J P,Dieter K M. Calculation of the nonlinear optical properties of molecules[J]. Journal of Computational Chemistry,1990,11( 1) : 82-87.
[11] Normana P,Bishop D M, Jensen H J A, et al. Nonlinear response theory with relaxation: the first-order hyperpolarizability [J]. Chemical Physics,2005,123: 194 103.
[12] Frisch M J,Trucks,G W,Schlegel H B, et al. Gaussian 09,Revision A. 02[M]. USA: Gaussian Inc Wallingford CT,2009.
[13] Jing Y Q,Li Z R,Wu D,et al. Effect of the complexant shape on the large first hyperpolarizability of alkalides Li + ( NH3 ) 4M-.[J]. Chem Phys Chem,2006,7: 1 759-1 763.
[14] Bera T K,Jang J I,Ketterson J B,et al. Strongsecond harmonic generation from the tantalum thioarsenates A3Ta2AsS11( A = K and Rb) [J]. J Am Chem Soc,2009,131: 75-77.

相似文献/References:

[1]顾景阳,茅若晨,江丽芝,等.新设计的碳纳米管锂盐的第一超极化率的理论研究[J].南京师大学报(自然科学版),2012,35(01):66.
 Gu Jingyang,Mao Ruochen,Jiang Lizhi,et al.Theoretical Study on the First Hyperpolarizability of New Lithium Salt(Li-CNTs)[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(04):66.
[2]顾景阳,史荣卫,江丽芝,等.新设计的α-低聚呋喃-碱金属配合物的第一超极化率的理论研究[J].南京师大学报(自然科学版),2011,34(03):84.
 Gu Jingyang,Shi Rongwei,Jiang Lizhi,et al.Theoretical Study on the First Hyperpolarizability of New α-oligofuran-alkali Metal Complexes[J].Journal of Nanjing Normal University(Natural Science Edition),2011,34(04):84.
[3]潘雯,陶红,顾兵,等.帽顶光束Z扫描特征曲线的非对称参量[J].南京师大学报(自然科学版),2007,30(02):42.
 Pan Wen,Tao Hong,Gu Bing.Asymmetry Parameter of the Z-Scan Traces Using Top-Hat Laser Beam[J].Journal of Nanjing Normal University(Natural Science Edition),2007,30(04):42.

备注/Memo

备注/Memo:
基金项目: 江苏省科技厅自然科学基金( BK2008372) 、国家自然科学基金( 20706029,2 0876073) .通讯联系人: 朱小蕾,教授,博士,研究方向: 分子模拟. E-mail: xlzhu@ njut. edu. Cn
更新日期/Last Update: 2013-03-21