Ab initio prediction of amorphous B84.
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.
Shang
Bo
B
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Yuan
Lan-Feng
LF
Zeng
Xiao Cheng
XC
Yang
Jinlong
J