期刊文献+

全金属团簇Ga_n(n=3,4,5)芳香性的密度泛函理论研究

下载PDF
导出
摘要 根据密度泛函理论,对Gan(n=3,4,5)团簇和Gan-(n=3,4,5)进行了几何结构优化和结合能计算,并对其电子结构及成键特性进行了分析。由核独立化学位移(NICS)和分子轨道(MO)数据分析,确定团簇均具有芳香性,且以π电子芳香性为主。
出处 《潍坊学院学报》 2013年第4期5-7,共3页 Journal of Weifang University
  • 相关文献

参考文献11

  • 1Li X L,Kuznetsov A E,Zhang H F. Observation of all-metal aromatic molecules[J].SCIENCE,2001,(5505):859-861.
  • 2Anastassia N A,Alexander I B,Zhai H J. All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry[J].COORDINATION CHEMISTRY REVIEWS,2006,(21/22):2811-2866.
  • 3Borschevsky A,Zelovich T,Eliav E. Precision of calculated static polarizabilities:Ga,in and Tl atoms[J].Journal of Chemical Physics,2012.104-107.
  • 4Alexander I,Boldyrev,Wang L S. All-metal aromaticity and antiaromaticity[J].CHEMICAL REVIEWS,2005.3716-3757.
  • 5李志伟,赵存元,陈六平.芳香性团簇的结构和光谱性质的理论研究[J].化学进展,2006,18(12):1599-1607. 被引量:6
  • 6Rene Fournier. Trends in energies and geometric structures of neutral and charged aluminum clusters[J].Journal of Chemical Theory and Computation,2007,(03):921-929.
  • 7Song B,Cao P. Evolution of the geometrical and electronic structures of Gan (n=2-26)clusters:a density-functional theory study[J].Journal of Chemical Physics,2005,(14):4312-4319.
  • 8王连轩,王新强,樊玉勤,刘高斌.Ga_(2n)(n=1~4)团簇自旋极化机理的密度泛函理论研究[J].原子与分子物理学报,2010,27(1):50-54. 被引量:3
  • 9Jones R. Simulated annealing study of neutral and charged clusters:Aln and Gan[J].Journal of Chemical Physics,1993,(02):1194-1200.
  • 10Gong X G,Tosatti E. Structure of small gallium clusters[J].Physics Letters A,1992,(05):369-373.

二级参考文献95

  • 1张瑞俭,王新强.铝团簇的电子自旋极化与核自旋-自旋偶合的理论研究(英文)[J].原子与分子物理学报,2007,24(2):257-262. 被引量:4
  • 2Fowler P W,Havenith R W A,Steiner E.Chem.Phys.Lett.,2002,359:530-536
  • 3Havenith R W A,Lenthe J H V.Chem.Phys.Lett.,2004,385:198-201
  • 4Shetty S,Kanhere D G,Pal S.J.Phys.Chem.A,2004,108:628-631
  • 5Datta A,Pati S K.J.Am.Chem.Soc.,2004,126:44344-44348
  • 6Hu X B,Li H R,Liang W C,et al.Chem.Phys.Lett.,2004,397:180-184
  • 7Hu X B,Li H R,Liang W C,et al.Chem.Phys.Lett.,2005,402:539-543
  • 8Hu X B,Li H R,Liang W C,et al.New J.Chem.,2005,29:1295-1301
  • 9Zhao C Y,Balasubramanian K.J.Chem.Phys.,2004,120:10501-10512
  • 10Geske G D,Boldyreva A I,Wang L S,et al.J.Chem.Phys.,2000,113(13):5130-5133

共引文献7

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部