Structure and Charge States of the Selected Hydrogenated Silicon Clusters Si2-Si8 by Non-Conventional Tight-Binding Method

Abstract

Structures of SinHm clusters in neutral, positive and double positive charge states have been calculated by nonconventional tight-binding method and molecular dynamics. An influence of the charge state and the termination by hydrogen of dangling bonds on cluster structures those are obtained as a result of chemical vapor precipitation in silane, is considered for the first time. Fully hydrogenated clusters have tetrahedral branched structures. Other isomers have forms of closed circles.

Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds

“…We showed that the use of the restriction principle for the interatomic density (following from the Paulie's [20], c [21], d [22], e [23], f [24], g [15], h [25], i [14], j [26], k [27]. principle) allowed us to describe correctly angular dependences of the interatomic bonding in polyatomic clusters in the framework of the orbital-free version of the density functional theory.…”

New Orbital Free Simulation Method Based on the Density Functional Theory

“…To experience the OF approach for ability to describe correctly three-dimensional systems we investigated fouratomic clusters Si4, Al4 and С4 with structures of straight lines, rhombuses, and trigonal pyramids. It is known that the Si4 cluster is built in the form of a rhombus [18,19]; and four carbon atoms form a straight linear chain [23,24]. As for aluminum, there is no consensus [21,22,31].…”