Charge distribution of BnNn (n=12, 16, 20, 24, 28) clusters with doping element M
Similar to the carbon cage fullerenes,nanoscale spherical space in the medium-sized boron-nitfide fullerene cage should be able to form embedded compound within the embedded atom.The studies of this field are still in a fledging period both theoretical and applied research.Employed the the first principles method,we investigated serials of embedded compounds M@BnNn (n =12,16,20,24,28) constructed with medium-sized boron-nitride fullerene cage and each M atom in the first,second,third and fourth periods of the Periodic Table..We constructed and optimized the structure of M@BnNn (n =12,16,20,24,28) embedded compounds.We found that the embedded compound consisted of an electronegative embedded atom and electropositive boron-nitride fullerene cage is relatively stable,on the contrary,when embedded atom is positive and boron-nitride fullerene cage is negative,the embedded compound is relatively unstable
First-principles BN cluster charge distribution
Zhang Henian Yue Xin Zhu Jun
Southeast University, Nanjing 210096, P.R.China Science and Technology Bureau of Hanjiang District, Yangzhou, 225127, China College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, P.
国际会议
上海
英文
136-136
2012-10-19（万方平台首次上网日期，不代表论文的发表时间）