Detalhes bibliográficos
| Ano de defesa: |
2017 |
| Autor(a) principal: |
Ledur, Cristian Mafra |
| Orientador(a): |
Fagan, Solange Binotto |
| Banca de defesa: |
Matos, Carolina Ferreira de,
Bevilaqua, Rochele Cristine Aymay |
| Tipo de documento: |
Dissertação
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Centro Universitário Franciscano
|
| Programa de Pós-Graduação: |
Programa de Pós-Graduação em Nanociências
|
| Departamento: |
Biociências e Nanomateriais
|
| 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://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/562
|
Resumo: |
The two-dimensional (2D) materials display many interesting properties, which are not found in bulk structure because the original electronic structure is substantially altered from its three-dimensional (3D) characteristics. Black and blue phosphorene are 2D materials which are attracting many fields interest because of their electronic and magnetic properties, making them possible materials for spintronics devices application. These nanomaterials display some characteristics that allow their use on sensors, thus, this work aims to evaluate the changes in black and blue phosphorenes’ electronic and magnetic properties, before and after the chemical groups functionalizations. We utilized the amide, amine, carboxyl and hydroxyl chemical groups because they are into many living organisms, directing the results for possible systems of molecules adsorption with chemical and/or biological interest application. First-principles calculations based on Density Functional Theory with the Local Density Approximation (LDA) were performed using the SIESTA code. Blue phosphorene systems show a higher structure disturbance level when functionalized, so as atoms displacement, when compared with black phosphorene respective systems. Its binding energy also presents higher values when compared to black phosphorene systems. Both configurations 1-2, show the more stable systems for carboxyl groups functionalized on black and blue phosphorenes, presenting a 2.34 and 2.72 eV binding energy, respectively. The configuration 1-2 take on this post because reestablish the systems' symmetry. The symmetry reestablishment effect occurs in every kind of chemical group. These results imply in a promising black and blue phosphorenes application in systems of molecules adsorption with chemical and/or biological interest. |
