DFT investigation on electronic structure, chemical bonds and optical properties of Cu6(SR)6 nanocluster

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 Cu-6(SR)(6)(-1) and Cu-6(SR)(6)(0) nanoclusters, chemical interaction between metal core Cu-6 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.

Automated summary

Copper nanoclusters have significant price advantages compared to gold and silver, making them promising materials for photoluminescence analysis, biological imaging, and catalysis. Understanding the electronic structures and optical properties of these nanoclusters can help in designing new structures with desired properties.