پديدآورندگان :
Farmanzadeh Davood Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran , Abdollahi Tahereh tahere_abdollahi@yahoo.com Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran;
چكيده فارسي :
A complete minimum-energy structural search of the copper nanoclusters was carried out with special attention paid to the most favored adsorption sites. The results show that the small Cu clusters (Cu2-Cu6) are two dimensional but the other studied clusters are three dimensional. The most stable structure of Cu7 was a pentagonal bipyramid (D5h symmetry). Ground state structures of Cun (n=8-15) were structures with CS symmetry. Also, we reported the results of DFT calculations for the global and local reactivity descriptors of Cu nanoclusters. A relationship between the size of the copper nanoclusters and the chemical reactivity was established. For this purpose, the adiabatic ionization and adiabatic electron affinity were evaluated.
