Ab initio prediction of amorphous B84
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
---|---|
Pages (from-to) | 2245-2249 |
Journal / Publication | Journal of Physical Chemistry A |
Volume | 114 |
Issue number | 6 |
Publication status | Published - 18 Feb 2010 |
Externally published | Yes |
Link(s)
Abstract
To explore the possible existence of boron clusters without carbon analogs, we study B84 cluster as a prototypical system by ab initio calculations. Structures of several, isomer forms of B84 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 B84 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 B84 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. © 2010 American Chemical Society.
Bibliographic Note
Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.
Citation Format(s)
Ab initio prediction of amorphous B84. / Shang, Bo; Yuan, Lan-Feng; Zeng, Xiao Cheng et al.
In: Journal of Physical Chemistry A, Vol. 114, No. 6, 18.02.2010, p. 2245-2249.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review