Abstract
The development of nanotechnology has led to the use of various nanostructures in order to modify and produce new materials. In this regard, there is an increasing interest in studying the properties of nanostructures, methods for their preparation, and mechanisms for their incorporation into various matrices.The diamond-like hydrogen-passivated ultra-small Si29H36, Si34H36, Si59H60, Si71H60 nanocrystals were studied by the first-principle method. In this ultra-small length scale, the dependence of properties with gradually increasing sizes does not practically investigate. A detailed analysis of the structural deformation and charge distribution has been conducted to understand how structures change occurs within this length scale, where quantum confinement effects become predominant.
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