Affordable Access

Publisher Website

DFT studies of structures and vibrational spectra of silicon–sulfur clusters (SiS2)n+(n=1–5)

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
499
Identifiers
DOI: 10.1016/s0166-1280(99)00328-0
Keywords
  • Silicon–Sulfur Clusters
  • Geometry
  • Electronic Structure
  • Vibrational Spectra
Disciplines
  • Chemistry
  • Mathematics
  • Physics

Abstract

Abstract The possible geometrical structures and relative stabilities of silicon–sulfur clusters (SiS 2) n + (n=1–5) are explored by means of DFT quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectra of the most stable geometrical structures on each (SiS 2) n + potential energy surface are analyzed by the same method. As the result, the regularity of the (SiS 2) n + cluster forming is obtained that is the most stable structure of SiS 2 + is with D ∞h symmetry, and (SiS 2) n + (n=2–5) have tetra-atomic rings of Si and S atoms bound alternatively, and the rings are perpendicular to each other. The calculation may predict the mechanism of the (SiS 2) n + cluster forming is based on the bonding of Si and S atoms with SiS 2 + as the core and SiS 2 as the building block, forming tetratomic ring molecular chain with rings perpendicular to each other.

There are no comments yet on this publication. Be the first to share your thoughts.