A theoretical study of the NiO2 species
2003; American Institute of Physics; Volume: 118; Issue: 15 Linguagem: Inglês
10.1063/1.1559917
ISSN1520-9032
AutoresKe Deng, Jinlong Yang, Qingshi Zhu,
Tópico(s)Luminescence Properties of Advanced Materials
ResumoThe neutral, cationic and anionic NiO2 species are studied using the density-functional theory with the local spin density approximation and generalized gradient approximation methods. The most stable geometry of the NiO2 species is found to be a linear ONiO (D∞h) for the neutral and anion and to be a cyclic Ni(O2) (C2v) for the cation. The electronic structure analyses show the Ni–O bondings in the NiO2 species have both covalent and ionic character. The low-lying excited states for the ONiO and Ni(O2) isomers are calculated and used to assign the features in the photoelectronic spectrum. Our results compare well with the available experimental results.
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