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

• Published in: Computational materials science Vol. 194; p. 110446
• Main Authors: Zhu, Ben-Chao, Deng, Ping-Ji, Xiong, Shuang-Yan, Dai, Wei, Zeng, Lu, Guo, Jia
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.06.2021
• Subjects: 2D-type; AunBr nanoclusters; CALYPSO; DFT; High stability; DFT; CALYPSO; 2D-type; AunBr nanoclusters; High stability
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2021.110446

[Display omitted] Using CALYPSO software, the calculations of AunBr (n = 2–13) nanoclusters based on DFT show that Au5Br nanocluster with 2D-type triangle geometry has the strongest local stability and thus can be viewed as a new potential 2D-type nanomaterial. Interestingly, as shown below, the electron localization function (ELF) calculation shows that there are no regions with ELF values greater than 0.5 between atoms, implying no covalent interactions in Au5Br nanocluster. •Au7Br is the 2D to 3D structural transition point in AunBr (n = 2–13) nanoclusters.•Au5Br nanocluster has the highest local stability with 2D-type triangle geometry.•The charges are transferred from Au atoms to Br atoms in AunBr (n = 2–13) nanocluster.•The s-, p- and d- hybridization between the atomic orbitals of Br and Au creates a considerable energy gap in Au5Br nanocluster. 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.