Structure and Properties of one- and Two-Dimensional Clusters of Groups IV–VI of Heavy р-Elements


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2017 Springer Science+Business Media, LLC, part of Springer Nature