Electronic structure of palladium clusters: implications for cold fusion
Electronic structure calculations at the ab initio HF/STO-3G level are reported for the octahedral clusters Pd{sub 6}{sup 2{minus}}, Pd{sub 6}{sup 12{minus}}, Pd{sub 6}H{sup {minus}}, and Pd{sub 6}H{sub 2}; these clusters serve as models for hydrogen (deuterium) in Pd metal. Electrostatic potentials...
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Veröffentlicht in: | Journal of physical chemistry (1952) 1989-06, Vol.93 (12), p.4697-4698 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Electronic structure calculations at the ab initio HF/STO-3G level are reported for the octahedral clusters Pd{sub 6}{sup 2{minus}}, Pd{sub 6}{sup 12{minus}}, Pd{sub 6}H{sup {minus}}, and Pd{sub 6}H{sub 2}; these clusters serve as models for hydrogen (deuterium) in Pd metal. Electrostatic potentials, fields, and field gradients at various positions in the neighborhood of the octahedral hole are discussed. Forces sufficient to force two deuterium nuclei significantly closer than in diatomic D{sub 2} appear unlikely. |
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ISSN: | 0022-3654 1541-5740 |
DOI: | 10.1021/j100349a002 |