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

Аннотация

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.