Growth Patterns of TM@Si15,16
朱俊安1, 林忠信1, 洪祐明1*
1Chemistry, Chinese Culture University, Taipei, Taiwan
* presenting author:Yu-Ming Hung, email:ymhung@faculty.pccu.edu.tw
Experimental results of the 6B transition metals (TM) with silane SiH4 showed that the end products were the completely dehydrogenated 6B@Si12. However, most laser ablation experiments with TM and silicon rods showed that the end products were TM@Si15,16. The former ones are stable nanoclusters satisfying the 18-electron rule in inorganic chamistry, while the later ones are the 20-electron closed-shell super atoms. How would TM@Si12 grow into TM@Si15,16 by the attacks of single Si atom in a one by one fashion is interesting. Here we employed a GGA-DFT method to investigate the possible process. Stability of different isomeric intermediates are compared in order to pick up the candidates for the next attack. Bonding properties of for those candidates are also investigated.


Keywords: TM@Si12 , TM@Si15,16 , 18-electron rule, Super atom, Laser ablation