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Abstract:
The electronic structure of Ca3AuN has been studied by the
quasirelativistic and relativistic variants of the CNDO/1 method. The
calculated valence molecular orbitals for two clusters of the
composition {(Ca3AuN)9}2 and {(Ca3AuN)9}4 have been used to generate the
density of state (DOS) functions. The projected Au (d) DOS spans only
the occupied levels so that the gold atoms behave like d10 systems in
this compound. The first excitation energy serves as a better estimate
of the ''energy gap'' in this material.
