Size effect of fullerene cages and encaged clusters in M3N@C-2n

作者：Gan LiHua^*

来源：Science in China Series B-Chemistry, 2009, 52(5): 584-589.

DOI：10.1007/s11426-009-0070-7

• trimetallic nitride fullerenes (TNFs)
• density functional theory (DFT)
• size effect
• stability

Based on the calculated findings that the sizes of encaged clusters determine the structures and the stability of C-80-based trimetallic nitride fullerenes (TNFs), more extensive density functional theory calculations were performed on M3N@C-68, M3N@C-78 and M3N@C-80 (M=Sc, Y and La). The calculated results demonstrated that the structures and stability undergo a transition with the increasing of the sizes of the cages and clusters. Sc3N is planar inside the three considered cages, Y3N is slightly pyramidal inside C-68-6140 and C-78-5 and planar inside I-h C-80-7, however, La3N is pyramidal inside all the three cages. Those cages with pyramidal clusters inside deformed considerably, compared with their parent cages. In these cases, the bonding of metallic atoms toward the cages does not play an important role, and the encaged cluster tends to be located inside the cages with the largest M-M and M-C distances so that the strain energy can be released mostly. These calculations revealed the size effect of fullerene cages and encaged clusters, and can explain the position priority of M3N inside fullerene cages and the differences in yield of M3N@C-2n .

• 出版日期2009-5
• 单位西南大学