Detalhes bibliográficos
| Ano de defesa: |
2015 |
| Autor(a) principal: |
Moreira, Emanuel Melo Isaac
 |
| Orientador(a): |
Silva, Ladir Cândido da
|
| Banca de defesa: |
Silva, Ladir Cândido da,
Politi, José Roberto dos Santos,
Caparica, Álvaro de Almeida |
| Tipo de documento: |
Dissertação
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Universidade Federal de Goiás
|
| Programa de Pós-Graduação: |
Programa de Pós-graduação em Fisica (IF)
|
| Departamento: |
Instituto de Física - IF (RG)
|
| País: |
Brasil
|
| Palavras-chave em Português: |
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| Palavras-chave em Inglês: |
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| Área do conhecimento CNPq: |
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| Link de acesso: |
http://repositorio.bc.ufg.br/tede/handle/tede/5096
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Resumo: |
In this work we used a combination of density functional theory and quantum Monte Carlo methods to study the effect of electron correlation on stability and aromaticity of anionic Boron clusters (B− 3 and B− 4 ). We found that, in general, the cyclic isomer is energetically more stable than its open linear counterpart. Based on principles of minimum energy and electrophilicity, and maximum hardness, diffusion Monte Carlo indicates that B− 3 cluster is aromatic, however, the results are not conclusive with respect to the B− 4 cluster. Calculations were also performed within the Hartree–Fock approximation. From the obtained results, we analysed the impact of the electron correlation effects in these clusters and found that the correlation of the electrons contributes significantly to the ionization potential and electron affinities varying between 31% and 66% of their total values. |
