A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters


Pekoz R., ERKOÇ Ş.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B, vol.32, no.3, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 3
  • Publication Date: 2018
  • Doi Number: 10.1142/s0217979218500248
  • Title of Journal : INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Abstract

The structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.