Binding energies and electron affinities of small silicon clusters (n=2-5)

The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of Sin and Si−n (n=1–5) clusters. The G2 energies are used to derive accurate binding energies and electron affinities of these clusters. The calculated electron affinities of Si...

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Veröffentlicht in:	The Journal of chemical physics 1992-05, Vol.96 (9), p.6868-6872
Hauptverfasser:	CURTISS, L. A, DEUTSCH, P. W, RAGHAVACHARI, K
Format:	Artikel
Sprache:	eng
Schlagworte:	664500 - Special Atoms & Molecules- (1992-) ACCURACY AFFINITY Atomic and molecular clusters ATOMIC AND MOLECULAR PHYSICS BINDING ENERGY CORRELATIONS ELECTRON SPECTROSCOPY ELEMENTS ENERGY Exact sciences and technology GEOMETRY MATHEMATICS MOLECULAR ORBITAL METHOD OPTIMIZATION PHOTOELECTRON SPECTROSCOPY Physics SEMIMETALS SILICON SPECTROSCOPY Studies of special atoms, molecules and their ions clusters
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description	The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of Sin and Si−n (n=1–5) clusters. The G2 energies are used to derive accurate binding energies and electron affinities of these clusters. The calculated electron affinities of Si2–Si4 are in agreement to within 0.1 eV with results from recent photoelectron spectroscopic measurements.
doi_str_mv	10.1063/1.462577
format	Article
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subjects	664500 - Special Atoms & Molecules- (1992-) ACCURACY AFFINITY Atomic and molecular clusters ATOMIC AND MOLECULAR PHYSICS BINDING ENERGY CORRELATIONS ELECTRON SPECTROSCOPY ELEMENTS ENERGY Exact sciences and technology GEOMETRY MATHEMATICS MOLECULAR ORBITAL METHOD OPTIMIZATION PHOTOELECTRON SPECTROSCOPY Physics SEMIMETALS SILICON SPECTROSCOPY Studies of special atoms, molecules and their ions clusters
title	Binding energies and electron affinities of small silicon clusters (n=2-5)
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