a arab - Departme nt of Physical Chemistry, Fa culty of Chemistry, Semnan University, Se mnan, Iran
f gobal - Department of Chemistry, Sharif University of Technology, Tehran, Ira n
m nahali - Department of Chemistry, Sharif University of Technology, Tehran, Ira n

Studie s of small c lusters by D FT methods have recei ved a good deal of attentions in th e past decade because of their unique catalytic properties [۱, ۲]. Much attention has been p aid to theoretical study of monometallic clusters while bi metallic clus ters and their application in catalytic reactions are less theoretically studied [۲]. Usually thecatal ytic activities of bimet allic surface s are high er than mo nometallic s urfaces bec ause of both structural and electr onic effects [۲]. In the present study we emplo yed B۳PW۹۱ method to investigate the struct ure and energetic of Rhx Cu۴-x (x= ۰-۴) small cl usters. Also, effect of Cu insertion o n the stability and the tendency to exchange electron of cl usters were explained on the basis of the calculated parameters such as binding energy (BE), ionization p otential (IP), electron affinity (EA), and chemic al hardness.

Rh-Cu clusters, D FT, structure, stability, chemical hardness