A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters

Abstract

The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the Au n C and Au n+1 (n=1-9) clusters are systematically investigated using density functional theory (DFT) with hyper-generalized gradient approximation (GGA). The optimized geometries show that one Au atom added to the Au n-1 C cluster is the dominant growth pattern for the Au n C clusters. In contrast to the pure gold clusters, the Au n C clusters are most stable in a quasi-planar or three-dimensional (3D) structure because the C dopant induces the local non-planarity, with exceptions of the Au 6,8 C clusters who have 2D structures. The analysis of the relative and electronic stabilities reveals that the Au 4 C and Au 6 clusters are the most stable in the series of studied clusters, respectively. In addition, a natural bond orbital (NBO)

Au42N20: A Stable Aromatic Deltoidal Hexecontahedron Molecule

“…Due to the relativistic effects of Au atom, which cause strong hybridization between the atomic 5d and 6s orbitals, Au n clusters prefer plane structures up to large cluster size (with n as large as 11) . Majumder and co-workers − proposed that the gold clusters doped with the elements possessing p electrons favor a three-dimensional (3D) configuration, which benefits from the sp 3 hybridization, and the results have been verified by doping with Al, Si, and P. The C dopant has also be demonstrated to induce the local nonplanarity, and C-doped gold clusters possess quasi-2D or 3D configurations. , It is worth mentioning that some gold clusters with S and Al atoms as dopants have also been observed experimentally. , The doping atoms can diversify the ground-state structures as well as enhance the integral relative stabilities of the pure gold clusters, which motivates us to explore stable hollow Au cages doped with elements possessing p electrons and provide effective guidance for experimentally synthesizing hollow Au cages.…”

Kinetics Study The Catalyze Mode Of The Formamide Degradation Reaction By Aux Cluster (X=0, 1, 2, 3): Point, Line Or Surface?

“…For example, selfconsistent density functional calculations showing that an isolated Au 10 cluster should be able to catalyze the CO oxidation reaction even below room temperature and to use calculations can analyze the origin of this effect and suggest that the extraordinary reactivity can be traced back to special reaction geometries available at small particles in combination with an enhanced ability of low coordinated gold atoms to interact with molecules from the surroundings [17,18]. Based on the molecular orbital analysis and the DFT calculations, we have discussed the redistribution of in various bonding and antibonding orbitals and the energy of hyper conjugative interaction stabilization energy (E(2)) which have been calculated by natural bond orbital (NBO) [29] analysis using DFT method to give clear evidence of stabilization originating from the hyperconjugation of various intramolecular interactions. The calculations are valuable for providing a reliable insight into the molecular properties.…”