Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
J Phys Chem A. 2010 Feb 18;114(6):2245-9. doi: 10.1021/jp907976y.
To explore the possible existence of boron clusters without carbon analogs, we study B(84) cluster as a prototypical system by ab initio calculations. Structures of several isomer forms of B(84) are optimized. Among these isomers, a group of amorphous (disordered) structures are found to be the most stable. Different from the high-symmetry isomers, the amorphous B(84) clusters are more stable than the fullerene B(80) in terms of cohesive energy per atom. These amorphous structures can be distinguished from other high-symmetry structures experimentally via, for example, infrared spectra. The radial and angular distribution functions of amorphous B(84) structures are more diffuse than those of high-symmetry structures. On the basis of these findings, we propose that amorphous structures may be generic for boron and dominate boron clusters in a range of cluster scale.
为了探索可能存在没有碳类似物的硼团簇，我们通过从头计算研究 B(84) 团簇作为典型体系。优化了 B(84) 的几种异构体形式的结构。在这些异构体中，发现一组无定形（无序）结构是最稳定的。与高对称异构体不同，无定形 B(84) 团簇在每原子的内聚能方面比富勒烯 B(80)更稳定。这些无定形结构可以通过例如红外光谱从实验上与其他高对称结构区分开来。无定形 B(84) 结构的径向和角度分布函数比高对称结构的更弥散。基于这些发现，我们提出无定形结构可能是硼的通用结构，并在一定的团簇尺度范围内主导硼团簇。
