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

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dc.creatorMoreira, Emanuel Melo Isaac
dc.creatorBrito, Braulio Gabriel Alencar
dc.creatorGuo, Qiang Hai
dc.creatorSilva, Ladir Cândido da
dc.date.accessioned2024-01-31T13:04:55Z
dc.date.available2024-01-31T13:04:55Z
dc.date.issued2020
dc.description.abstractUsing 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.
dc.identifier.citationMOREIRA, 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.
dc.identifier.doi10.1016/j.cplett.2020.137636
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261420305510
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleA quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n = … 1, ,13)
dc.typeArtigo

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