Abstract
Compared with gold and silver nanoclusters, copper nanoclusters (Cu NCs) have incomparable price advantages. As a new type of photoluminescence and nanocatalysis materials, copper nanoclusters have attracted more and more attention in the fields of photoluminescence analysis, biological probe imaging and catalysis. In this work the electronic structures of Cu6(SR)6-1 and Cu6(SR)60 nanoclusters, chemical interaction between metal core Cu6 and ligands (SR)6 and optical properties of the nanocluster were studied using quantum mechanical calculation method which can be helpful for us to understand the electronical properties in the nanocluster and design the new nanocluster structure with desired properties.
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