Zope Rajendra R, Bhusal Shusil, Basurto Luis, Baruah Tunna, Jackson Koblar
Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958, USA.
Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
J Chem Phys. 2015 Aug 28;143(8):084306. doi: 10.1063/1.4928079.
We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.
我们通过将总极化率划分为特定位置的分量来研究三金属氮化物内嵌富勒烯的极化率。该分析表明，内嵌富勒烯的极化率主要归因于外部的富勒烯笼，而封装单元的贡献微不足道。因此，外部的富勒烯笼有效地屏蔽了封装的团簇，其行为类似于法拉第笼。内嵌富勒烯的极化率略小于相应的裸碳富勒烯的极化率。将特定位置的极化率应用于C60@C240和C60@C180洋葱状富勒烯表明，与孤立的C60富勒烯的极化率相比，C60封装在C240和C180富勒烯中分别使其极化率降低了75%和83%。两种洋葱状富勒烯中C60极化率的差异是键合（壳间电子转移）、富勒烯壳弛豫和壳间间距差异的结果。特定位置分析进一步表明，富勒烯壳中的外部原子对富勒烯极化率的贡献最大。
