4 research outputs found
Charge States of Bare Silicon Clusters up to Si8 by Non-Conventional Tight-Binding Method
A recently developed non-conventional tight-binding method was applied in combination with molecular
dynamics to compute the geometric structures and cohesion energies of small stable pure Si clusters
containing from 3 to 8 atoms, in neutral, positive and negative charge states. The influence of the charge
state on the cluster configuration and cohesion energy is considered. The Anderson U(-) effect is observed
in Si3-Si5 clusters. Doubly positively charged states are found to be the most energetically stable form for
all clusters considered. The results computed with this semi-empirical approach are compared to predictions
from state-of-the-art ab initio methods
Charge States of Bare Silicon Clusters up to Si8 by Non-Conventional Tight-Binding Method
A recently developed non-conventional tight-binding method was applied in combination with molecular
dynamics to compute the geometric structures and cohesion energies of small stable pure Si clusters
containing from 3 to 8 atoms, in neutral, positive and negative charge states. The influence of the charge
state on the cluster configuration and cohesion energy is considered. The Anderson U(-) effect is observed
in Si3-Si5 clusters. Doubly positively charged states are found to be the most energetically stable form for
all clusters considered. The results computed with this semi-empirical approach are compared to predictions
from state-of-the-art ab initio methods
Structure and Charge States of the Selected Hydrogenated Silicon Clusters Si2-Si8 by Non-Conventional Tight-Binding Method
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
Charge state effects in state and motion of hydrogen in hydrogenated silicon systems
Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro,7, Rome / CNR - Consiglio Nazionale delle RichercheSIGLEITItal