University of Jyväskylä | JYX Digital Repository

  • English  | Give feedback |
    • suomi
    • English
 
  • Login
JavaScript is disabled for your browser. Some features of this site may not work without it.
View Item 
  • JYX
  • Artikkelit
  • Matemaattis-luonnontieteellinen tiedekunta
  • View Item
JYX > Artikkelit > Matemaattis-luonnontieteellinen tiedekunta > View Item

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

ThumbnailPublisher's PDF
View/Open
1.6 Mb

Downloads:  
Show download detailsHide download details  
Akola, J., Atodiresei, N., Kalikka, J., Larrucea, J., & Jones, R. O. (2014). Structure and dynamics in liquid bismuth and Bin clusters: A density functional study. Journal of chemical physics, 141(19), Article 194503. https://doi.org/10.1063/1.4901525
Published in
Journal of chemical physics
Authors
Akola, Jaakko |
Atodiresei, Nicolae |
Kalikka, Janne |
Larrucea, Julen |
Jones, Robert O.
Date
2014
Discipline
FysiikkaNanoscience CenterPhysicsNanoscience Center
Copyright
© 2014 AIP Publishing LLC. Published in this repository with the kind permission of the publisher.

 
Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bin clusters of 0.3–0.5 eV/atom.
Publisher
American Institute of Physics
ISSN Search the Publication Forum
0021-9606
Keywords
bismuth distribution functions concentration variation coordination number density functionals density-functional study dynamical properties spin-orbit couplings structure and dynamics vibration frequency
DOI
https://doi.org/10.1063/1.4901525
URI

http://urn.fi/URN:NBN:fi:jyu-201601291345

Publication in research information system

https://converis.jyu.fi/converis/portal/detail/Publication/24056130

Metadata
Show full item record
Collections
  • Matemaattis-luonnontieteellinen tiedekunta [4584]

Related items

Showing items with similar title or keywords.

  • Density functional studies of the electronic structure and catalytic properties of small bare and ligand-protected gold clusters 

    Kacprzak, Katarzyna Anna (University of Jyväskylä, 2010)
    In this thesis, bare and thiolate-protected gold nanoclusters and thiolated polymeric gold, silver and copper complexes are computationally studied by using density functional codes GPAW (grid projector augmented wave) ...
  • Computational modelling of boron nitride nanostructures based on density-functional tight-binding 

    Nokelainen, Johannes (2014)
    Boorinitridin (BN) nanorakenteet ovat sekä rakenteellisesti että lujuusominaisuuksiensa puolesta hyvin samankaltaisia vastaavien hiilirakenteiden kanssa. Suurimpana erona on BN:n sähköinen eristävyys kun taas hiilirakenteet ...
  • Time-dependent density-functional theory for strongly interacting electrons 

    Cort Barrada, Luis; Karlsson, Daniel; Lani, Giovanna; van Leeuwen, Robert (American Physical Society, 2017)
    We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as ...
  • Growth of two-dimensional Au patches in graphene pores: A density-functional study 

    Antikainen, Saku; Koskinen, Pekka (Elsevier, 2017)
    Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature ...
  • A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys 

    Shi, Hongbo; Koskinen, Pekka; Ramasubramaniam, Ashwin (American Chemical Society, 2017)
    We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham ...
  • Browse materials
  • Browse materials
  • Articles
  • Conferences and seminars
  • Electronic books
  • Historical maps
  • Journals
  • Tunes and musical notes
  • Photographs
  • Presentations and posters
  • Publication series
  • Research reports
  • Research data
  • Study materials
  • Theses

Browse

All of JYXCollection listBy Issue DateAuthorsSubjectsPublished inDepartmentDiscipline

My Account

Login

Statistics

View Usage Statistics
  • How to publish in JYX?
  • Self-archiving
  • Publish Your Thesis Online
  • Publishing Your Dissertation
  • Publication services

Open Science at the JYU
 
Data Protection Description

Accessibility Statement

Unless otherwise specified, publicly available JYX metadata (excluding abstracts) may be freely reused under the CC0 waiver.
Open Science Centre