Density-functional tight-binding approach for the structural analysis and electronic structure of copper hydride metallic nanoparticles

We perform a theoretical investigation using the density functional tight-binding (DFTB) approach for the structural analysis and electronic structure of copper hydride (CuH) metallic nanoparticles (NPs) of different size (from 0.7 to 1.6 nm). By increasing the size of CuH NPs, the number of bonds, segregation phenomena and radial distribution function (RDF) of binary Cu-Cu, Cu-H and H[sbnd]H interactions are analyzed using new implementations in R code. The results reveal that the number of Cu-Cu bonds is more than that of Cu-H while the number of H[sbnd]H bonds are the less. Thus, a large amount of H atoms prefers to connect to Cu atoms. The increase in the size of the NPs contributes to their stabilization because of the increase in the interaction of H[sbnd]H bonding. The segregation of Cu and H atoms shows that Cu atoms tend to co-locate at the center, while H atoms tend to reside on the surface. From the density of state (DOS) analysis, CuH NPs shows a metallic character which is compatible with experimental data. HOMO and Fermi levels decrease from -3.555 to -3.443 eV and from -3.510 to -3.441 eV. Herein, an increase in the size contributes to the stabilization of CuH NP due to decrease in the HOMO energies.