Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Open Physics

formerly Central European Journal of Physics

Editor-in-Chief: Feng, Jonathan

Managing Editor: Lesna-Szreter, Paulina

1 Issue per year


IMPACT FACTOR 2016 (Open Physics): 0.745
IMPACT FACTOR 2016 (Central European Journal of Physics): 0.765

CiteScore 2016: 0.82

SCImago Journal Rank (SJR) 2015: 0.458
Source Normalized Impact per Paper (SNIP) 2015: 1.142

Open Access
Online
ISSN
2391-5471
See all formats and pricing
More options …
Volume 11, Issue 11 (Nov 2013)

Issues

Estimating the adsorption energy of element 113 on a gold surface

Alexander Rusakov / Yuriy Demidov / Andréi Zaitsevskii
  • FSBI “Petersburg Nuclear Physics Institute”, Leningrad district, 188300, Gatchina, Russia
  • NRC “Kurchatov Institute”, 1 Kurchatov sq., 123182, Moscow, Russia
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2013-12-10 | DOI: https://doi.org/10.2478/s11534-013-0311-4

Abstract

We report first-principle based studies of element 113 (E113) interactions with gold aimed primarily at estimating the adsorption energy in thermochromatographic experiments. The electronic structure of E113-Aun systems was treated within the accurate shape-consistent small core relativistic pseudopotential framework at the level of non-collinear relativistic density functional theory (RDFT) with specially optimised Gaussian basis sets. We used gold clusters with up to 58 atoms to simulate the adsorption site on the stable Au(111) surface. Stabilization of the E113-Aun binding energy and the net Bader charge of E113 and the neighboring Au atoms with respect to n indicated the cluster size used was appropriate. The resulting adsorption energy estimates lie within the 1.0–1.2 eV range, substantially lower than previously reported values.

Keywords: heaviest elements; relativistic electronic structure modeling; atom-at-a-time thermochromatography

  • [1] D. C. Hoffman, J. Radioanal. Nuc. Chem., 276(2), 525 (2008) http://dx.doi.org/10.1007/s10967-008-0537-6CrossrefGoogle Scholar

  • [2] Yu. Ts. Oganessian et al., Phys. Rev. Lett., 104, 142502 (2010) http://dx.doi.org/10.1103/PhysRevLett.104.142502CrossrefGoogle Scholar

  • [3] V. Pershina, J. Anton, T. Jacob, Chem. Phys. Lett, 480, 157 (2009) http://dx.doi.org/10.1016/j.cplett.2009.08.069CrossrefGoogle Scholar

  • [4] V. Pershina, A. Borschevsky, J. Anton, T. Jacob, J. Chem. Phys., 113, 104304 (2010) http://dx.doi.org/10.1063/1.3476470CrossrefGoogle Scholar

  • [5] A. D. Becke, Phys. Rev. A 38, 3098 (1988) http://dx.doi.org/10.1103/PhysRevA.38.3098CrossrefGoogle Scholar

  • [6] J. P. Perdew, Phys. Rev. B 33, 8822 (1986). http://dx.doi.org/10.1103/PhysRevB.33.8822CrossrefGoogle Scholar

  • [7] B. S. Fox-Beyer, C. van Wüllen, Chem. Phys., 395, 95 (2012) http://dx.doi.org/10.1016/j.chemphys.2011.04.029CrossrefGoogle Scholar

  • [8] A. Zaitsevskii, A. V. Titov, A. A. Rusakov, C. van Wüllen, Chem. Phys. Lett., 508, 4 (2011) Google Scholar

  • [9] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865CrossrefGoogle Scholar

  • [10] A. V. Zaitsevskii, C. van Wüllen, A. V. Titov. Russian Chem. Rev. 78, No.12, 1173 (2009) http://dx.doi.org/10.1070/RC2009v078n12ABEH004075CrossrefGoogle Scholar

  • [11] N. S. Mosyagin, A. Zaitsevskii, A. V. Titov, Int. Rev. At. Mol. Phys. 1, 63 (2010) Google Scholar

  • [12] A. V. Mitin, C. van Wüllen, J. Chem. Phys. 124, 064305 (2006) http://dx.doi.org/10.1063/1.2165175CrossrefGoogle Scholar

  • [13] C. van Wüllen, Z. Phys. Chem. 224, 413 (2010) http://dx.doi.org/10.1524/zpch.2010.6114CrossrefGoogle Scholar

  • [14] A. Zaitsevskii, C. van Wüllen, E. A. Rykova, A. V. Titov, Phys. Chem. Chem. Phys., 12, 4152 (2010) http://dx.doi.org/10.1039/b923875aCrossrefGoogle Scholar

  • [15] W. Tang, E. Sanville, G. Henkelman, J. Phys.: Condens. Matter, 21, 084204 (2009) Google Scholar

  • [16] E. Sanville, S. D. Kenny, R. Smith, G. Henkelman, J. Comp. Chem., 28, 899 (2007) http://dx.doi.org/10.1002/jcc.20575CrossrefGoogle Scholar

About the article

Published Online: 2013-12-10

Published in Print: 2013-11-01


Citation Information: Open Physics, ISSN (Online) 2391-5471, DOI: https://doi.org/10.2478/s11534-013-0311-4.

Export Citation

© 2013 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[1]
Sergey N. Dmitriev, Nikolay V. Aksenov, Yuriy V. Albin, Gospodin A. Bozhikov, Maxim L. Chelnokov, Viktor I. Chepygin, Robert Eichler, Andrei V. Isaev, Denis E. Katrasev, Vyacheslav Ya. Lebedev, Oleg N. Malyshev, Oleg V. Petrushkin, Lidia S. Porobanuk, Mikhail A. Ryabinin, Alexey V. Sabel’nikov, Evgeny A. Sokol, Alexander V. Svirikhin, Gennadii Ya. Starodub, Ilya Usoltsev, Grigory K. Vostokin, and Alexander V. Yeremin
Mendeleev Communications, 2014, Volume 24, Number 5, Page 253

Comments (0)

Please log in or register to comment.
Log in