科研之友
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摘要
Based on DFT calculations, the structure, stability and electronic properties of pristine borofullerenes (B-n with n = 20, 30, 40, 50, 60) and their endohedral Zn@B-n fullerenes were investigated. The binding energy per atom has been calculated for pristine 135, showing that the stability grows with increasing fullerene size, where the most stable structure is related to the B-50 fullerene with E-b = -5.65 eV/atom. The stability of these structures are predicted in the order B-50 similar to B-60 > B-40 > B-30 > B-20. On the other hand, the largest H-L energy gap is belonging to the smallest cluster, B-20, with energy gap about 1.15 eV. This is an interesting result since it means that the most stable structure for the B-n fullerenes does not necessary have to be a large H-L energy gap. To testify the effect of Zn encapsulation on the stability of B-n fullerenes, the Zn@B-n fullerene are also considered. Due on stabilization energy, the stability of Zn@B-n fullerenes are predicted in the order Zn@B-30 > Zn@B-20 > Zn@ B-60 > Zn@B-40 > Zn@B-50. Based on these results, the encapsulating process has the most influence on B30 and B-50 fullerenes. As results, the method of Zn encapsulating is very successful to stabilize small B-n fullerene. In the case of Zn@B-50, this structure is extremely unstable whereas the pristine B-50 is favorable structure. On the other hand, when the Zn metal atom encapsulated into the fullerenes, a dramatically mutation in Fermi level is occurred which imply to change in energy gap.
- 出版日期2016-7
