首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Systematic study of small BN clusters
Authors:S Guerini  P Piquini
Institution:(1) Departamento de Fısica, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil, BR
Abstract:We performed a systematic investigation of the small BxNy (x + y? 6) clusters using the ab initio Hartree-Fock scheme plus second-order perturbation theory. The nature of the potential energy surface extrema are analyzed through analytical total energy second derivatives. Ionization potentials, binding energies and the stability against some possible reaction mechanisms are calculated. Based on these results we propose that the growing process for these clusters is mainly due to the successive incorporation of BN molecules. A discussion of some mass spectrometry experimental results is also presented. Received 2 October 2000
Keywords:PACS  36  40  -c Atomic and molecular clusters –  36  40  Qv Stability and fragmentation of clusters
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号