An insight into the structures, stabilities, and bond character of BnPt (n=1∼6) clusters

Abstract

We perform a systematical investigation on the geometry, thermodynamic/kinetic stability, and bonding nature of low-lying isomers of BnPt (n=1-6) at the CCSD(T)/[6-311+G(d)/LanL2DZ]//B3LYP/[6-311+G(d)/LanL2DZ] level. The most stable isomers of BnPt (n=1-6) adopt planar or quasi-planar structure. BnPt (n=2-5) clusters can be generated by capping a Pt atom on the B-B edge of pure boron clusters. However, For B6Pt with non-planar structure, a single doped Pt atom significantly affects the shape of the host boron cluster. The dopant of the Pt atom can improve the stability of pure boron clusters. The valence molecular orbital (VMO), electron localization function (ELF), and Mayer bond order (MBO) are applied to gain insight into the bonding nature of BnPt (n=2-6) isomers. The aromaticity for some isomers of BnPt (n=2-6) is analyzed and discussed in terms of VMO, ELF, adaptive natural density partitioning (AdNDP), and nucleus-independent chemical shift (NICS) analyses. Results obtained from the energy and cluster decomposition analyses demonstrate that B2Pt and B4Pt exhibits as highly stable. Importantly, some isomers of BnPt (n=2-5) are stable both thermodynamically and kinetically, which are observable in future experiment.