A quantitative tool to establish magic number clusters, epsilon(3), applied in small silicon clusters, Si2-11

Autor(es)

Fernandes, Gabriel F. S. ^[1] ; Machado, Francisco B. C. ^[1] ; Ferrao, Luiz F. A. ^[1]

Afiliação do(s) autor(es)

^[1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Molecular Modeling; v. 24, n. 8 AUG 2018.
• Citações Web of Science: 3

Resumo

The present work focuses on establishing a function to rank the stability of small silicon clusters to characterize their magic numbers. This function is composed by a thermodynamic descriptor, the atomization Gibbs free energy, and indirect kinetic descriptors, the highest occupied molecular orbital energy and the lowest excitation energy of each system. The silicon clusters geometries were optimized using density functional theory within a hybrid meta-GGA approximation (M06), while the electronic energy was corrected by single-point calculation using CASPT2 level of theory to obtain the molecular properties. Both methodologies were combined with polarized diffused triple zeta, 6-311++G(3df,3pd), basis set for all atoms. Some molecular properties and their combinations were considered to create the aforementioned function to represent the clusters chemical stability and their magic numbers. The chosen stability ranking function, called epsilon(3), presents results in agreement with the previous mass spectrometry experimental data identifying 4, 6, 7 and 10 as magic numbers for small silicon clusters. We believe this stability ranking function can be useful to study other intramolecular atomic and molecular clusters. (AU)

• Processo FAPESP: 17/07707-3 - Estados excitados e natureza poliradicalar de poliacenos e periacenos
• Beneficiário: Francisco Bolivar Correto Machado
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 17/01359-3 - Estabilidade e estrutura eletrônica de superátomos de silício dopados com alumínio e fósforo
• Beneficiário: Gabriel Freire Sanzovo Fernandes
• Modalidade de apoio: Bolsas no Brasil - Mestrado