Department of Physics, AIAS, Amity University, Noida, India.
J Mol Graph Model. 2018 Sep;84:90-95. doi: 10.1016/j.jmgm.2018.06.014. Epub 2018 Jun 18.
Density functional theory (DFT) and time dependent density functional theory (TDDFT) at PBE0/6-311G* level are performed to examine the stability, electronic and optical properties of boron fullerenes (B, n = 20, 30, 38, 40, 50, 60). Amongst all the structures, B is found to be highly stable and has the least electronic gap. In general, all borofullerenes are found to be semiconducting in nature. Absorption wavelength shift in the photoabsorption spectra is reported with the increasing borofullerene size. Furthermore, the maximum absorption occurs within the visible range (for n = 30-50) characterized by deeper level excitations. Upon absorption, the electron delocalization is found to increase with the borofullerene, from natural transition orbital analysis (NTO) and exciton size analysis, respectively. Exciton size determination indicates a linear relationship between the number of borofullerene atoms and the exciton size. The excitons have been found to be Frenkel in nature.
采用密度泛函理论（DFT）和含时密度泛函理论（TDDFT）在 PBE0/6-311G*水平上，研究了硼富勒烯（B，n=20、30、38、40、50、60）的稳定性、电子和光学性质。在所有结构中，B 被发现具有最高的稳定性和最小的电子能隙。一般来说，所有硼富勒烯都是半导体。随着硼富勒烯尺寸的增加，光吸收谱中吸收波长的位移被报道。此外，最大吸收发生在可见光范围内（对于 n=30-50），其特征是更深能级的激发。吸收后，电子离域度随着硼富勒烯的增加而增加，分别通过自然跃迁轨道分析（NTO）和激子大小分析。激子大小的确定表明，硼富勒烯原子数与激子大小之间存在线性关系。激子被发现是 Frenkel 型的。
