Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH3)4; M, L = C, Si, Ge

Jeffrey J. Toman, Arthur A. Frost, Sid Topiol, Solomon Jacobson, Mark A Ratner

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Ab initio FSGO-pseudopotential studies are reported for the nine molecules M(LH3)4; M, L = C, Si, Ge. We report orbital energies, calculated geometries, bonding parameters, and predicted energies of reaction. Comparison with experimental data shows the results to be quite satisfactory. Comparison with the tetrahedral group IV solids affords some clues to the nature of the doped materials. The outstanding observation, from all parameters calculated, is the similarity of (Si, Ge) and their difference from carbon. Comments on possible stability of the compounds are ventured.

Original languageEnglish
Pages (from-to)285-294
Number of pages10
JournalTheoretica Chimica Acta
Volume58
Issue number4
DOIs
Publication statusPublished - Dec 1981

Fingerprint

pseudopotentials
Electronic structure
Carbon
Observation
electronic structure
Molecules
Geometry
molecules
orbitals
energy
carbon
geometry

Keywords

  • FSGO
  • Germanium cluster
  • Semiconductor cluster
  • Silicon cluster

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH3)4; M, L = C, Si, Ge. / Toman, Jeffrey J.; Frost, Arthur A.; Topiol, Sid; Jacobson, Solomon; Ratner, Mark A.

In: Theoretica Chimica Acta, Vol. 58, No. 4, 12.1981, p. 285-294.

Research output: Contribution to journalArticle

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