Journal of Guangdong University of Technology ›› 2007, Vol. 24 ›› Issue (1): 9-13.

• Comprehensive Studies • Previous Articles     Next Articles

Study on Structure and Photoelectron Spectroscopy of B_mN_n and B_mN_n~-(m+n≤5) Clusters

  

  1. (1.Faculty of Physics & Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510090,China;2.Dept.of Physics and Electronic Information Science,Gannan Teachers College,Gangzhou 431000,China)
  • Online:2007-02-01 Published:2007-02-01

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Abstract: The geometries,electronic states and vibrational frequencies of BmNn(m+n≤5) neutral and anionic clusters have been investigated by using B3LYP method of the density functionnal theory(DFT) at the level of 6-31G(d).Moreover,the vertrical detachment of BmN-n(m+n≤5) and the adiabatic electron affinities of BmNn(m+n≤5) are discussed at the same level.The results show that the ground state structure of BmNn(m+n≤5) clusters are planar except BN、B2N、B3N、B2N3 and B3N2 clusters due to linetype.For BmN-n(...

Key words: BmNn and BmN-n clusters； density functionnaltheory； photoeletron spectroscopy；

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