Atomic and electronic structures of neutral and charged boron and boron-rich clusters

Ab initio molecular orbital theory based on both density functional formalism and quantum chemical methods has been used to calculate the equilibrium geometries, binding energies, ionization potentials, fragmentation patterns, and electronic structures of neutral and charged boron clusters containin...

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Veröffentlicht in:	Journal of Chemical Physics 1997-07, Vol.107 (1), p.132-140
Hauptverfasser:	Niu, J., Rao, B. K., Jena, P.
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMIC CLUSTERS BERYLLIUM BINDING ENERGY BORON CARBON CHARGE STATES CONFIGURATION DISSOCIATION ELECTRONIC STRUCTURE FRAGMENTATION IONIZATION POTENTIAL MOLECULAR ORBITAL METHOD PHYSICS SHAPE
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