TY - JOUR
T1 - Isolation
T2 - A strategy for obtaining highly doped heterofullerenes
AU - Shakib, F. A.
AU - Momeni, M. R.
PY - 2011/10/6
Y1 - 2011/10/6
N2 - DFT calculations are applied to devise highly doped Th symmetry C36X24 (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C36Al24 all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.
AB - DFT calculations are applied to devise highly doped Th symmetry C36X24 (X = Si, B, Al, N, and P) heterofullerenes where the dopants are completely isolated from each other by means of strong CC double bonds. Vibrational analysis shows that except C36Al24 all other heterofullerenes are true minima. Isolating the dopants is an applicable strategy for obtaining highly doped stable heterofullerenes since it avoids weak hetero-hetero bonds.
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U2 - 10.1016/j.cplett.2011.08.077
DO - 10.1016/j.cplett.2011.08.077
M3 - Article
AN - SCOPUS:80053276374
SN - 0009-2614
VL - 514
SP - 321
EP - 324
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -