Structure and dynamics in liquid bismuth and Bin clusters: A density functional study
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
Julkaistu sarjassa
Journal of chemical physicsPäivämäärä
2014Tekijänoikeudet
© 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.
Julkaisija
American Institute of PhysicsISSN Hae Julkaisufoorumista
0021-9606Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/24056130
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
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 ... -
Growth of two-dimensional Au patches in graphene pores : a density-functional study
Antikainen, Saku (2016)Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu ... -
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 ... -
Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory
Ruggenthaler, Michael; Penz, Markus; van Leeuwen, Robert (Institute of Physics Publishing Ltd.; Institute of Physics, 2015)In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn–Sham construction. We first present detailed ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.