Electronic structure and stability of silicon super atoms doped with aluminum and phosphorus

• Grant number: 17/01359-3
• Support Opportunities: Scholarships in Brazil - Master
• Start date: November 01, 2017
• End date: February 28, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Luiz Fernando de Araújo Ferrão
• Grantee: Gabriel Freire Sanzovo Fernandes
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

The continuous miniaturization in electronics components and others devices nowadays reaches a scale of few atoms, allowing synthesis/construction of sub nanometer devices with properties different from the solid state. Atomic clusters are very interesting since they represents the connection between the submicroscopic and macroscopic systems. These atomic clusters show stability dependent on the size, and some of them, which are called super atoms, have stability much higher than their neighbors in size. This project concerns in studying, through quantum molecular chemistry, pure silicon clusters SiN (N = 2 - 14), silicon clusters doped with a super valence atom SiN-1P (N = 2 - 14) and silicon clusters doped with two atoms, a sub valence one and a super valence one SiN-2AlP (N = 2 - 14). The lowest energy conformation will be characterized, as well as the electronic configuration of the ground state and excited states from these species. In special, the project intends to understand the modifications in the chemical-physics properties and stability of super atoms and their neighbors when doped. To accomplish this objective both wave function and density functional methods will be used. Also, the present proposal is part of a larger project of our research group, related to the electronic structure and reactivity of metallic and semiconductor clusters. The candidate has experience with the methodologies that will be used in this project and the project will contribute to his formation involving chemical-physics and material science.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. A quantitative tool to establish magic number clusters, epsilon(3), applied in small silicon clusters, Si2-11. Journal of Molecular Modeling, v. 24, n. 8, AUG 2018. (17/07707-3, 17/01359-3)

PONTES, MARCELO A. P.; DE OLIVEIRA, MARCOS H.; FERNANDES, GABRIEL F. S.; DA MOTTA NETO, JOAQUIM D.; FERRAO, LUIZ F. A.; MACHADO, FRANCISCO B. C.. The low-lying quartet electronic states of group 14 diatomic borides XB (X=C, Si, Ge, Sn, Pb). JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, v. 209, p. 156-163, APR 2018. (17/07707-3, 17/01359-3)

FERNANDES, GABRIEL F. S.; PINHEIRO JUNIOR, MAX; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms. Journal of Physical Chemistry A, v. 123, n. 1, p. 247-256, JAN 10 2019. (17/01359-3, 17/07707-3)