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Nanotubos de carbono interagindo com vitaminaS B3 e C: um estudo de primeiros princípios
(Universidade Federal de Santa Maria, 2008-03-18)
This work presents a theoretical study about the interaction between pristine or functionalized B3 and C vitamins with semiconducting carbon nanotubes (8,0) through first principles simulations. We evaluate the structural ...
Estudo teórico de nanodomínios de grafeno e siliceno em carbeto de silício
(Universidade Federal de Santa Maria, 2018-02-20)
In this work the structural, optical and electronic properties of hexagonal monolayer compounds
of silicon carbide (h-SiC) in pristine form and in the presence of defects like graphene (h-
SiC-C) and silicene (h-SiC-Si) ...
Estudo de impureza de európio em PbSe e PbTe. Uma investigação de primeiros princípios
(Universidade Federal de Santa Maria, 2014-01-30)
In this work properties were studied the structural, electronic and magnetic semiconductors
PbSe and PbTe doped with europium (Eu) in the crystalline phase. The
investigation is performed within the density functional ...
Estudo teórico das propriedades fotocatalíticas das ftalocianinas
(Universidade Federal de Santa Maria, 2019-02-20)
Phtalocyanines constitute a class of aromatic molecules that have been used by industry mainly
as dyes or pigments. More recently different Phtalocyanine derivatives were synthesized and are
been employed to fabricate ...
Teoria do funcional da densidade acoplada ao modelo de Hubbard de uma banda aplicada ao supercondutor La2−xSrxCuO4
(Universidade Federal de Santa Maria, 2020-09-15)
In this work we present the results of a methodology that combines first-principle Density
Functional Theory calculations with the Green’s functions method in order to treat strongly
correlated electronic systems. The ...
Estudo teórico de antissítios e impureza substitucional de oxigênio em nanofio de SiC
(Universidade Federal de Santa Maria, 2010-09-23)
In this work first we perform a study about the stability, and the electronic properties of SiC growth in the [111] direction when defects are present. We use the supercell method and the dangling bonds on the surface of ...
Oxidação de nanofios de InP: um estudo de primeiros princípios
(Universidade Federal de Santa Maria, 2012-12-17)
A study of InP nanowires with an oxide layer, as well as the initial steps of the oxidation process is pursued through first principles calculations and molecular dynamics simulations within the Density Functional Theory. ...
Estudo teórico da interação de flúor em nanoestruturas de BC2N
(Universidade Federal de Santa Maria, 2011-09-09)
In this work we perform a theoretical study about fluorine adsorption in BC2N
nanostructures. The fluorine interaction with the BC2N nanostructures was studied
using only atomic fluorine on two nanotubos with different ...
Explorando correções de van der Waals na descrição teórica de interações de H2O com materiais bidimensionais
(Universidade Federal de Santa Maria, 2024-04-30)
As the description of the forces present in physical systems improves, the weaker interactions
become more relevant. Van der Waals (vdW) interactions are considered weak but far-reaching
and are present in a wide range ...