Study On The Adsorption Properties Of Carbon And Nitrogen Atoms On Doped Aluminium Clusters

The structure and stability of atomic clusters have been extensively studied due to their magic optical, electronic, magnetic, mechanics and chemical properties. Studies on them are helpful to better understand the evolution of properties and structures with size of material from microscopic to macroscopic. Clusters have different properties from the corresponding bulk phases due to the large surface to volume ratio. Clusters can be viewed as a new level of material structures between atom, molecules and bulk materials. It represents the initial state of condensed phase matters. One of research subjects of the cluster is to fabricate cluster assembled nanostructures with desired properties. It is critical to find out suitable building blocks that are chemically stable and weakly interact with each other. The unusually stable aggregates (magic clusters) might serve as the building blocks. One typical example of magic cluster is Al13 cluster. Structures and properties will be changed when it absorb some small molecular. Studies on it will helpful to better understand the physical and chemical properties of Al13 clusters.The adsorption properties of nitrogen and carbon atoms on magic number clusters X@Al12(X=Al-, C, Si, P+) are investigated using density functional theory (DFT). Their structures, the Al-N and Al-C bond lengths, HOMO-LUMO gap, charges and binding energies are studied, respectively. Calculated results show that both N and C atoms prefer to occupy the hollow site. Though X@Al12(X=Al-, C, Si, P+) are all stable, N and C atoms can be strongly bound on the surface of them. The adsorption properties of neutral Al13 cluster are remarkably different from those of X@Al12(X=Al-, C, Si, P+) due to its unfilled electronic shell structure. NO and CO are the main component of air pollutant. Studies on the adsorption prosperities of nitrogen and carbon atoms are helpful to understand the prosperities of these clusters. It provides information for discovering new nanoscale catalysts with desirable properties. In this paper, we investigate the adsorption prosperities of nitrogen and carbon atoms on aluminum clusters. Results show that the expected properties of clusters can be modulated by doping with other atoms.