Ab-initio study of electrical and optical properties of allylamine

Abstract

The Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule and bulk configuration shows great agreement between them, therefore we calculated refractive index which showed even better agreement with experimental data.

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