Structural and electronic properties of small silicon clusters

V. S. Baturin, S. V. Lepeshkin, M. V. Magnitskaya, N. L. Matsko, Yu A. Uspenskii

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)

Abstract

The atomic structure and electronic spectrum of silicon nanoclusters (Si-ncs) Si7, Si10,Si10H16 and Si10H20 are calculated using the evolutionary algorithm with total energy computed within density functional theory and generalized gradient approximation (DFT-GGA). When analysing the low-energy structures, we pay significant attention to their symmetry and interatomic bond geometry. The candidate structures arising in the process of evolutionary algorithm convergence are also considered and classified by their topology and grouping near local energy minima. Possible ways to improve the convergence of evolutionary computation are discussed. Addressing qualitative criteria for the ground-state atomic structure of Si-ncs, we consider correlations between the density of electronic states and the total energetics of clusters in the ground state and low-energy-isomer configurations.

Original languageEnglish
Article number012032
JournalJournal of Physics: Conference Series
Volume510
Issue number1
DOIs
Publication statusPublished - 2014
Externally publishedYes
Event25th IUPAP Conference on Computational Physics, CCP 2013 - Moscow, Russian Federation
Duration: 20 Aug 201324 Aug 2013

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