Density Functional Discrete Variational Study of <math>NH30</math> and <math>NiNH3</math>

Nota de FísicaPublicado

Density Functional Discrete Variational Study of $<math>NH_30</math>$ and $<math>NiNH_3</math>$

Joice Terra

1995

Autores: Joice Terra
Tipo: Nota de Física
Status: Publicado
Data de publicação: 1995
Descrição: The electronic structures of <math>NH_3\!\,</math> and <math>NiNH_3\!\,</math> are investigated by the first-principles Discrete Variational method within on the local spin-density approximation (LSDA) density-functional theory. Calculations were performed to study the total energy as a function of the interatomic distances and to understand the nature of the bonding of lone-pair ligand to transition metal.
Ano: 1995
Número: CBPF-NF-004/95
Vínculo com tese: Não
Vínculo com bolsa: Não