MODELAGEM MOLECULAR DE NANOTUBOS DE CARBONO E PORFIRINAS COMO NANOSENSORES DE GASES: UMA ABORDAGEM DE PRIMEIROS PRINCÍPIOS

Detalhes bibliográficos
Ano de defesa: 2010
Autor(a) principal: Bevilaqua, Rochele Cristine Aymay lattes
Orientador(a): Fagan, Solange Binotto
Banca de defesa: Não Informado pela instituição
Tipo de documento: Dissertação
Tipo de acesso: Acesso aberto
Idioma: por
Instituição de defesa: Universidade Franciscana
Programa de Pós-Graduação: Mestrado Acadêmico em Nanociências
Departamento: Biociências e Nanomateriais
País: BR
Palavras-chave em Português:
Palavras-chave em Inglês:
Área do conhecimento CNPq:
Link de acesso: http://tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/253
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/307
Resumo: In this work, we study nanostructures through first principles calculations based on the Density Functional Theory to use as gas sensors. At first, the proposal is based on the study of carbon nanotubes filled with iron oxides, particularly hematite and magnetite, for interaction with O2, N2 and CO2. Based on the analysis of electronic properties of semiconductors tubes with different diameters SWNT (8,0), (10,0) e (13,0) is verified that gases cause changes in al cases, making them as potential candidates to detect gases on the environment. In addition to these carbon-based nanostructures to serve as nanosensores, a second proposal was raised: the use of biomolecules as gas sensor. We chose the chlorophyll a and pheophytin a (a derivative without a magnesium atom in its structure) as an economically favorable alternative due to its low cost and easy to obtain. In fact, these pigments proved to be good sensor devices because the modest binding energy (-0.20 eV to -0.13 eV chlorophyll a to pheophytin a) that indicate a physical interaction with the gases O2, N2 and CO2. So it s possible to say that we can use both of systems carbon nanotubos filled iron oxides and chlorophyll a and its derivative as filters or gas sensors since the removal of gases from these nanostructures can occur easily making them reusable.