Abstract
The electronic structure of Ca 3AuN 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 {(Ca 3AuN) 9} 2 and {(Ca 3AuN) 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 d 10 systems in this compound. The first excitation energy serves as a better estimate of the “energy gap” in this material.
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