A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n=1,…,13)
| Autor: | E. M. Isaac Moreira, B. G. A. Brito, Ladir Cândido, Guo-Qiang Hai |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Electronic correlation Quantum Monte Carlo Binding energy General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Resonance (particle physics) Molecular physics Bond-dissociation energy 0104 chemical sciences Density functional theory Physical and Theoretical Chemistry Diffusion (business) 0210 nano-technology Energy (signal processing) |
| Zdroj: | Chemical Physics Letters. 754:137636 |
| ISSN: | 0009-2614 |
| Popis: | 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 B 3 , B 4 , B 8 , and B 10 are relatively more stable. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect