Ranjan Prabhat, Chakraborty Tanmoy
Acta Chim Slov. 2019 Feb;66(1):173-181.
Nano clusters of Copper sulfides (CuS) have paramount importance due to its significant adsorption property and non-toxic behaviour. In this report, nanoalloy clusters of (CuS)n; (n = 1-8) have been theoretically analyzed in terms of Conceptual Density Functional Theory (CDFT) based descriptors, aiming to explore its electronic and other properties. Global DFT based descriptors have been computed for ground state configurations and low-lying isomers of (CuS)n clusters. Computed HOMO-LUMO gaps, lying in the range of 1.25-3.53 eV, indicate that (CuS)n clusters may be utilized as renewable energy sources specially in photocatalysis and solar cell applications. A statistical correlation has been established between electronic and photo-catalytic properties of copper-sulfide clusters with their computational counterparts. The close agreement between experimental and computed data supports our analytical approach.
硫化铜（CuS）纳米团簇因其显著的吸附性能和无毒特性而具有至关重要的意义。在本报告中，已基于概念密度泛函理论（CDFT）的描述符对（CuS）n（n = 1 - 8）纳米合金团簇进行了理论分析，旨在探究其电子及其他性质。已针对（CuS）n团簇的基态构型和低能异构体计算了基于全局密度泛函理论的描述符。计算得到的HOMO - LUMO能隙在1.25 - 3.53 eV范围内，表明（CuS）n团簇可作为可再生能源，特别是在光催化和太阳能电池应用中。已在硫化铜团簇的电子和光催化性质与其计算对应物之间建立了统计相关性。实验数据与计算数据之间的紧密一致性支持了我们的分析方法。
