Small Copper Clusters: Study of the Local Atomic and Electronic Structure by the XANES and DFT Methods

摘要

The Cu L3 edge X-ray absorption spectra of free Cu,, clusters containing 5-15 atoms were obtainedfor the first time. It is shown that the geometry of small clusters, including the bond length and bond angle, canbe studied by analyzing the X-ray absorption spectra. The experimental X-ray absorption spectra of Cu13 clus-ters were theoretically interpreted using the self-consistent method of full multiple scattering, the finite differ-ence method in the muffin-tin potential approximation, and the full potential method for the icosahedral clusterstructure. Good agreement between the theoretical and experimental spectra is achieved for the calculation inthe full potential approximation.