Electronic properties and stability of silicon nanoclusters passivated by hydrogen.

Vladimir Baturin, Sergey Lepeshkin, Nikita Matsko, Yurii Uspenskii

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Citations (Scopus)

Abstract

The total energy, geometry and electronic spectra of nanoclusters Si10H2m (m = 0::: 11) are calculated using the evolutionary algorithm and density functional theory (DFT). It is shown, that the features of electron spectrum, namely HOMO-LUMO gap and valence band width, correlate with cluster geometry and stability. The HOMO-LUMO gap becomes wider as the number of hydrogen atoms increases, whereas the width of valence band gets lower. The widening of the band gap indicates the increasing of cluster stability which is consistent with existing data on reaction energy.

Original languageEnglish
Title of host publicationSolid State Phenomena
EditorsNikolai Perov, Anna Semisalova
PublisherTrans Tech Publications Ltd
Pages562-566
Number of pages5
ISBN (Print)9783038354826
DOIs
Publication statusPublished - 2015
Externally publishedYes
Event6th Moscow International Symposium on Magnetism, MISM 2014 - Moscow, Russian Federation
Duration: 29 Jun 20143 Jul 2014

Publication series

NameSolid State Phenomena
Volume233-234
ISSN (Print)1012-0394
ISSN (Electronic)1662-9779

Conference

Conference6th Moscow International Symposium on Magnetism, MISM 2014
Country/TerritoryRussian Federation
CityMoscow
Period29/06/143/07/14

Keywords

  • Electronic structure
  • Silicon nanoparticles

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