A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = … 1, ,13)

Moreira, Emanuel Melo Isaac; Brito,  Braulio Gabriel Alencar; Guo, Qiang Hai; Silva,  Ladir Cândido da

A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = … 1, ,13)

Data

2020

Autores

Moreira, Emanuel Melo Isaac

Brito, Braulio Gabriel Alencar

Guo, Qiang Hai

Silva, Ladir Cândido da

Resumo

Using diffusion quantum Monte Carlo, density functional theory, and Hartree–Fock methods, we investigate the structural and electronic properties of small neutral boron clusters with up to 13 atoms. We determine the lowest-lying energy structures, total ground-state energy, binding energy, dissociation energy, resonance energy, and investigate the impact of electron correlation on the stability of the clusters. The obtained results show agreement with available experimental and theoretical results. Moreover, analysis of the dissociation energy, the second difference in energy, and the resonance energy indicates that the clusters B3, B4, B8, and B10 are relatively more stable.

Citação

MOREIRA, E. M. Isaac; BRITO, B. G. A.; G.-Q., Hai; CÂNDIDO, L. A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = … 1, ,13). Chemical Physics Letters, Amsterdam, v. 754, e137636, 2020. DOI: 10.1016/j.cplett.2020.137636. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261420305510. Acesso em: 23 jan. 2024.