On the structures, stabilities, and potential energy surfaces of planar BnN (n = 1–6) clusters
作者： Wenwen Cui , Cheng Wang , Jingling Shao , Xiaolei Zhu
DOI: 10.1016/J.COMPTC.2012.08.038
关键词:
摘要: The structures, stabilities, and potential energy surfaces (PESs) of the low-lying isomers of planar B n N (n= 1–6) clusters are searched at the CCSD (T)/6-311+ G (d)//B3LYP/6-311+ G …
sci-hub.se 参考文章(66)
Jun Ma, Zhenhua Li, Kangnian Fan, Mingfei Zhou, Density functional theory study of the B6, B6+, B6−, and B62− clusters Chemical Physics Letters. ,vol. 372, pp. 708- 716 ,(2003) , 10.1016/S0009-2614(03)00484-6
Qian-Shu Li, Liang-Fa Gong, Zhi-Ming Gao, Structures and stabilities of B7, B7+ and B7− clusters Chemical Physics Letters. ,vol. 390, pp. 220- 227 ,(2004) , 10.1016/J.CPLETT.2004.03.079
Hua-Jin Zhai, Boggavarapu Kiran, Jun Li, Lai-Sheng Wang, Hydrocarbon analogues of boron clusters--planarity, aromaticity and antiaromaticity. Nature Materials. ,vol. 2, pp. 827- 833 ,(2003) , 10.1038/NMAT1012
Axel D. Becke, Density-functional thermochemistry. I. The effect of the exchange-only gradient correction Journal of Chemical Physics. ,vol. 96, pp. 2155- 2160 ,(1992) , 10.1063/1.462066
Won Ha Moon, Myung Sik Son, Ho Jung Hwang, Theoretical study on structure of boron nitride fullerenes Applied Surface Science. ,vol. 253, pp. 7078- 7081 ,(2007) , 10.1016/J.APSUSC.2007.02.047
M. S. Deleuze, M. G. Giuffreda, J.-P. François, L. S. Cederbaum, Ionization Bands and Electron Affinities of Mixed Boron-Nitrogen BnNn Clusters (n = 3,4,5) Journal of Physical Chemistry A. ,vol. 104, pp. 1588- 1596 ,(2000) , 10.1021/JP993232X
Jan M.L. Martin, Zdenek Slanina, Jean-Pierre Franĉois, Renaat Gijbels, The structure, energetics, and harmonic vibrations of B3N and BN3 Molecular Physics. ,vol. 82, pp. 155- 164 ,(1994) , 10.1080/00268979400100114
Sean M. Sheehan, Bradley F. Parsons, Terry A. Yen, Michael R. Furlanetto, Daniel M. Neumark, Anion photoelectron spectroscopy of C5H Journal of Chemical Physics. ,vol. 128, pp. 174301- ,(1999) , 10.1063/1.2912056
J. C. Santos, W. Tiznado, R. Contreras, P. Fuentealba, Sigma–pi separation of the electron localization function and aromaticity The Journal of Chemical Physics. ,vol. 120, pp. 1670- 1673 ,(2004) , 10.1063/1.1635799
Chang-bin Shao, Yi-hong Ding, Is the planar hexacoordinate nitrogen molecule NB6− viable? Physical Chemistry Chemical Physics. ,vol. 12, pp. 13153- 13157 ,(2010) , 10.1039/C0CP00676A