Structure stability and electronic properties of PtmIrn (m  + n = 2–7) clusters: A DFT study

Publication date: 15 August 2018 Source:Computational and Theoretical Chemistry, Volume 1138 Author(s): Kun Gao, Xiu-Rong Zhang, Zhi-Cheng Yu, Pei-Ying Huo Structure, stability and electronic properties of Pt m Ir n (m + n = 2–7) clusters have been systematically investigated by using density functional theory (DFT) with considering the generalized gradient approximation (GGA). The results reveal that the ground state structures change from planar to three-dimensional structures with the increase of the number of atoms, and Ir atoms play a decisive role in the formation of Pt m Ir n clusters. The addition of a small amount amount of Ir improves the stability of pure Pt clusters. The stability analysis indicates that most of the Pt-rich clusters are more stable than those of the Ir-rich with same cluster size. The PtIr cluster charge transfer analysis illustrates that it not only occurs in different orbits, but also occurs between different atoms. PtIr3, Pt4Ir, Pt4Ir2, Pt3Ir3, Pt2Ir4, PtIr5 and Ir7 clusters exhibit comparatively large magnetism. Graphical abstract

Source: Computational and Theoretical Chemistry - June 27, 2018 Category: Chemistry Source Type: research