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Type: Artigo de periódico
Title: Semi-empirical modeling of the optical gap of amorphous hydrogenated nitrogenated carbon films
Author: Santo, LLE
Durrant, SF
Rangel, EC
Galvao, DS
de Moraes, MAB
Abstract: We report here results of modeling the optical gap of amorphous hydrogenated nitrogenated carbon films using semi-empirical methods. Parametric Method 3 (PM3) was used to optimize the geometry of oligomers. Using the PM3 geometrical data, Zerner's intermediate neglect of differential overlap calculations were carried out to simulate the absorption spectra of the films. We have analyzed the optical gap values as a function of the geometry and elemental composition of these materials. The theoretical results are contrasted with the experimental ones and used to estimate the actual conformations of the amorphous materials. The results indicate that this approach can be an efficient tool to analyze amorphous carbon films. (C) 2000 American Vacuum Society. [S0734-2101(00)08705-4].
Country: EUA
Editor: Amer Inst Physics
Citation: Journal Of Vacuum Science & Technology A-vacuum Surfaces And Films. Amer Inst Physics, v. 18, n. 5, n. 2466, n. 2471, 2000.
Rights: aberto
Identifier DOI: 10.1116/1.1289697
Date Issue: 2000
Appears in Collections:Unicamp - Artigos e Outros Documentos

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