Quantum Mechanical Investigations into Thermochemistry Properties and Electronic, Structural of Nanocrystals


This paper presents quantum mechanical investigations that is into electronic and thermochemistry properties of Gallium phosphide. It also investigates diamondoids and nanocrystals using the density functional theory. This is done at the generalized gradient approximation of Perdew et al basis set. This has been used to create Gaussian 09 program auxiliary by Gaussian view. In order to full investigate the ionization potential, affinity, valance bond, conduction bond, zero point energy and thermochemistry properties. The result GaP diamondoids. Electron affinity and conduction band, decreases as a function of the total number of Ga and P atoms in most of the investigated range. Ionization energies zero point and valance bands increased with the number of Ga and P atoms but there are fluctuations in tetramantane and hexamantane In fact, since the present diamondoids are built from nearly cubic cages. Thermochemistry entails calculation of frequency which also includes thermochemical analysis of actual system comprising of thermal energy correction, heat capacity and entropy.