Um modelo molecular para o magnetismo em ferro, cobalto e nÃquel

AUTOR(ES)

Josà Ribamar da Silva Santos

DATA DE PUBLICAÇÃO

2003

RESUMO

The orbital angular moment and the angular moment of spin guarantee the magnetism of the substance. When treating, specifically, of the magnetism in the iron, cobalt and nickel we are admired for the complexity that these metals of transition present in its referring electronic distributions to its levels of valence. Literature registers that many electronic distributions already had been suggested for such metals based on the question if the electrons 3d, called magnetic, itinerant electrons or are located. Today we know that as much a model as the other, to the measure that the time was passing, finished absorbing characteristic essentials of each one of them. In the present work where we considered a molecular model for the magnetism in Fe, Co and Ni. We carried through molecular orbital calculation of ab-initio using the functional of density B3LYP and the base 6-311G(d,p).These computational calculations mention the states to it triplet, quintet and septet of the Fe2, Co2 and Ni2. We did not consider we self to study the isolated molecule Fe2, Co2 and Ni2, and yes a model for my crystal. We analyze for each in the distance interatomic system, the total energy, the width of bands, splittings and energies HOMO in the level of Fermi (EF). We point out the fact of that Stoner stops, the ferromagnetismo is conditional to the presence of strong antibonds states in the level of Fermi (EF) and this was evidenced in my research. Finally, we verify that the molecular model pointed out we show a good understanding of the 3d magnetism

ASSUNTO(S)

modelo molecular quimica ferro magnetismo nÃquel cobalto

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