A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = 1, ?,13).
MOREIRA, E. M. Isaac; BRITO, B. G. A.; HAI, Guo-Qiang; CÂNDIDO, Ladir.
MOREIRA, E. M. Isaac; BRITO, B. G. A.; HAI, Guo-Qiang; CÂNDIDO, Ladir.
Abstract: 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.
@article={003004578,author = {MOREIRA, E. M. Isaac; BRITO, B. G. A.; HAI, Guo-Qiang; CÂNDIDO, Ladir.},title={A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = 1, ?,13)},journal={Chemical Physics Letters},note={v. 754, p. 137636-1-137636-7},year={2020}}