Au5Br: A new member of highly stable 2D-type doped gold nanomaterial

Abstract A new potential relatively highly stable two-dimensional (2D) type naonomaterial of doped gold nanoclusters, Au5Br, is reported. The nanomaterial is obtained by searching bromine-doped neutral gold clusters through the CALYPSO software together with DFT method. The structural study of AunBr (n = 2–13) nanoclusters indicates that the geometrical transition size of the lowest energy structures from 2D to three-dimensional (3D) is Au6Br, and the 3D structures of AunBr (n = 7–13) are all based on the multilayer pyramid-type. The research on the relative stability of the ground state of the AunBr (n = 2–13) clusters reveals that these clusters are odd-sized number stable. Interestingly, the most special one is Au5Br with 2D triangle geometry, which has the strongest local stability and can be used as a candidate for magic cluster. The calculations of the natural charge population (NCP) in all the lowest energy clusters show that all bromine atoms are negatively charged. Polarization analysis strongly suggests that Au4Br nanocluster’s nonlinear optic properties is probably particular better than other nanoclusters. Finally, in order to further understand the high stability properties of Au5Br nanocluster, its molecular orbitals (MOs), electronic localization function (ELF), infrared (IR) and Raman spectra are also studied in detail.