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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. ...
Propriedades estruturais e eletrônicas de partículas de 13 e 55 átomos de metais de transição
(Universidade Federal de Santa Maria, 2012-06-01)
In this thesis we performed a theoretical study of the structural, electronic, and magnetic properties of transition metal (TM) particles using two models, with 13 and 55 atoms to describe clusters, nanoparticles (NPs), ...