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|Type:||Artigo de periódico|
|Title:||Semi-empirical modeling of the optical gap of amorphous hydrogenated nitrogenated carbon films|
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].|
|Editor:||Amer Inst Physics|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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