Abstract
The absorption spectra of small bimetallic AgmNip (5 <= m + p <= 8) clusters are investigated in the framework of the time-dependent density functional theory (TDDFT). The absorption spectra of small bimetallic AgmNip clusters are broadened, and blue-shifted with increasing nickel proportion as compared to Ag-m clusters. The excitation energies, oscillator strengths, and dominant molecular orbital transitions are calculated to understand the transition processes of electrons and the properties of absorption spectra, in particular the evolution of the resonance band with the Ag/Ni composition and the spatial positions of nickel atoms. (c) 2007 Elsevier B.V. All rights reserved.