Theoretical study of isoelectronic SinM clusters (M=Sc-,Ti,V+; n=14-18)

M. B. Torres, Eva Fernandez Sanchez, L. C. Balbás

Research output: Contribution to journalJournal articleResearchpeer-review

323 Downloads (Pure)

Abstract

We study, from first-principles quantum mechanical calculations, the structural and electronic properties of several low-lying energy equilibrium structures of isoelectronic SinM clusters (M=Sc-,Ti,V+) for n=14-18. The main result is that those clusters with n=16 are more stable than its neighbors, in agreement with recent experimental mass spectra. By analyzing the orbital charge distribution and the partial orbital density of states, that special stability is rationalized as a combination of geometrical (near spherical cagelike structure for n=16) and electronic effects (l-selection rule of the spherical potential model). The structures of the two lowest energy isomers of Si16M are nearly degenerate, and consist of the Frank-Kasper polyhedron and a distortion of that polyhedron. The first structure is the ground state for M=V+, and the second is the ground state for Ti and Sc-. For the lowest energy isomers of clusters SinM with n=14-18, we analyze the changes with size n, and impurity M of several quantities: binding energy, second difference of total energy, HOMO-LUMO gap, adiabatic electron affinity, addition energy of a Si atom, and addition energy of an M impurity to a pure Si-n cluster. We obtain good agreement with available measured adiabatic electron affinities for SinTi.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume75
Issue number20
Pages (from-to)205425
ISSN0163-1829
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • METAL
  • SURFACE
  • TRANSITION
  • TI
  • STABILITY
  • SUPERSONIC MOLECULAR-BEAM
  • SIZED SILICON CLUSTERS
  • FULLERENES
  • EVOLUTION
  • PSEUDOPOTENTIALS

Fingerprint Dive into the research topics of 'Theoretical study of isoelectronic SinM clusters (M=Sc-,Ti,V+; n=14-18)'. Together they form a unique fingerprint.

Cite this