Structures, stabilities and electronic properties of boron-doped silicon clusters B3Sin (n=1-17) and their anions

• Published in: Molecular physics 2019-02, Vol.117 (4), p.382-394
• Main Authors: Li, Cheng-Gang, Gao, Jin-Hai, Zhang, Jie, Song, Wan-Ting, Liu, Shui-Qing, Gao, Si-Zhuo, Ren, Bao-Zeng, Hu, Yan-Fei
• Format: Article
• Language: English
• Subjects: 0; Atomic properties; Boron; Cages; Calypso; Charge transfer; Clusters; Configuration management; Density functional theory; Electronic properties; Magnetic properties; Molecular orbitals; particle swarm optimisation code; Silicon
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2018.1516897

The structures, stabilities and electronic properties of neutral and anionic B 3 Si n (n = 1-17) clusters have been systemically investigated on the basis of density functional theory at the B3LYP/6-311 + G(d) level and CALYPSO structure prediction method. The structural searches show that three boron atoms tend to form B 3 triangle encapsulated into Si n cages with the increasing number of silicon atoms. Most of the lowest energy structures can be derived by using the squashed pentagonal bipyramid structure of B 3 Si 4 and B 3 Si 4 − as the major building unit. The relative stabilities are studied based on the calculated binding energies, second-order difference of energies and HOMO-LUMO gaps of the lowest energy structures. In addition, Hirshfeld, natural population analysis, Bader approaches and natural electronic configuration are performed to explore the charge transfer. At last, molecular orbital, magnetic properties, IR, Raman and UV-vis spectra are also, respectively, analysed for providing strong support for essential theoretical and experimental research.