Structure and Properties of one- and Two-Dimensional Clusters of Groups IV–VI of Heavy р-Elements
- Authors: Borisova S.D.1, Rusina G.G.1, Eremeev S.V.1
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Affiliations:
- Institute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of Sciences
- Issue: Vol 60, No 7 (2017)
- Pages: 1218-1225
- Section: Condensed-State Physics
- URL: https://journal-vniispk.ru/1064-8887/article/view/238488
- DOI: https://doi.org/10.1007/s11182-017-1198-0
- ID: 238488
Cite item
Abstract
The paper presents the results of theoretical investigations of the equilibrium atomic configurations and electronic properties of dimers and trimers of p-elements of IV (Pb), V (Bi) and VI (Te) groups as well as their cations and anions. The density functional theory calculations are used to obtain the equilibrium bond lengths and binding energies, vibrational frequencies, the HOMO-LUMO gaps for heavy element clusters with a strong relativistic effect. It is shown that spin-orbit coupling should be taken into consideration due to its substantial effect on energy and oscillating parameters of clusters.
About the authors
S. D. Borisova
Institute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of Sciences
Author for correspondence.
Email: svbor@ispms.tsc.ru
Russian Federation, Tomsk
G. G. Rusina
Institute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of Sciences
Email: svbor@ispms.tsc.ru
Russian Federation, Tomsk
S. V. Eremeev
Institute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of Sciences
Email: svbor@ispms.tsc.ru
Russian Federation, Tomsk
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