Structure and electronic properties of palladium chains supported by NiAl(1 1 0) A first principles study
Abstract In this work, the geometry, stability and electronic structures of atomic palladium chains supported on the NiAl(1 1 0) surface have been investigated by using the first principles calculations. Palladium monomer strongly adsorbed at Ni Ni and Al Al bridge sites bonding with the two most neighboring Ni atoms. There is competitive mechanism between interactions of Pd Pd and interactions between Pd and NiAl substrate for Pd ad chains. We also observe the interactions of resonance states give rises to a band of resonance states, which is mainly related to the overlap of 5sp orbital of adjacent Pd atoms. Finally, we demonstrated that the atomic spacing in Pd ad chains and adsorption sites had significant influences to the bandwidth of resonance band. These results may have potential applications in the fields of nanoelectronics and nanoscale catalysts.