A theoretical investigation, based on density functional theory and on a relativistic first-order perturbation method, has been carried out on the intermetallic diatomic molecules CuIn, AgIn, AuIn. The electronic structure, studied at nonrelativistic level, indicates the presence of a single bond mainly brought about by the metal (n+1)s-In 5pσ interaction occurring in the sigma HOMO orbital. The influence of the relativistic effects seems to be very remarkable for AuIn, although not negligible for AgIn and accounts for the experimental dissociation-energy trend along the triad.
Relativistic Effects on Bonding in CuIn, AgIn, AuIn
LELJ GAROLLA DI BARD, Francesco;ROSA, Angela Maria
1990-01-01
Abstract
A theoretical investigation, based on density functional theory and on a relativistic first-order perturbation method, has been carried out on the intermetallic diatomic molecules CuIn, AgIn, AuIn. The electronic structure, studied at nonrelativistic level, indicates the presence of a single bond mainly brought about by the metal (n+1)s-In 5pσ interaction occurring in the sigma HOMO orbital. The influence of the relativistic effects seems to be very remarkable for AuIn, although not negligible for AgIn and accounts for the experimental dissociation-energy trend along the triad.File in questo prodotto:
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