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Type: Artigo de periódico
Title: Theoretical evaluation of SiO2/Nb2O5 interface using density function theory
Author: Lino, ACS
Francisco, MSP
Takahata, Y
Gushikem, Y
Abstract: Interaction between SiO2/Nb2O5 system was studied with theoretical methods. Different modes of interaction were calculated using DFT (Density Functional Theory) with deMon2002 computational packcage. Both calculated energetic and structural parameters were compared with XANES (X-ray Absorption Near Edge Structure) and EXAFS (Extended X-ray Absorttion Fine Structure) experimental data. The best over all agreement between theory and experiment can be observed for the bb (bidentate ligand binuclear complex) mode of interaction. (c) 2005 Elsevier B.V. All rights reserved.
Subject: DFT
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2005.03.008
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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