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- W2405664976 abstract "Based on DFT calculations, the structure, stability and electronic properties of pristine borofullerenes (Bn with n = 20, 30, 40, 50, 60) and their endohedral [email protected]n fullerenes were investigated. The binding energy per atom has been calculated for pristine Bn, showing that the stability grows with increasing fullerene size, where the most stable structure is related to the B50 fullerene with Eb = − 5.65 eV/atom. The stability of these structures are predicted in the order B50 ~ B60 > B40 > B30 > B20. On the other hand, the largest H–L energy gap is belonging to the smallest cluster, B20, with energy gap about 1.15 eV. This is an interesting result since it means that the most stable structure for the Bn fullerenes does not necessary have to be a large H–L energy gap. To testify the effect of Zn encapsulation on the stability of Bn fullerenes, the [email protected]n fullerene are also considered. Due on stabilization energy, the stability of [email protected]n fullerenes are predicted in the order [email protected]30 > [email protected]20 > [email protected]60 > [email protected]40 > [email protected]50. Based on these results, the encapsulating process has the most influence on B30 and B50 fullerenes. As results, the method of Zn encapsulating is very successful to stabilize small Bn fullerene. In the case of [email protected]50, this structure is extremely unstable whereas the pristine B50 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." @default.
- W2405664976 created "2016-06-24" @default.
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- W2405664976 date "2016-07-01" @default.
- W2405664976 modified "2023-10-18" @default.
- W2405664976 title "Stability prediction of pristine and metal endohedral borofullerenes: Computational approach" @default.
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- W2405664976 doi "https://doi.org/10.1016/j.molliq.2016.03.027" @default.
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