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COMPUTATIONAL METHOD

First principles computational techniques, using Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA), was used to obtain and accurate descriptions of the electronic structure of the various Si clusters under study. This is so because these Si clusters are very sensitive to their molecular structure...

This is so because these Si clusters are very sensitive to their molecular structure. Besides, the properties of solute - solvent interactions involve charge-transfer, hydrogen bonding, and long range screening.

Density Functional Theory is a Quantum Mechanical method that describes how system interact by replacing many body wave functions with electronic density...

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