Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(1Â 0Â 0) surface and evolution of atomic configurations

► We study the self-diffusion dynamics of Cu adatoms on Cu(1 0 0) surface. ► The hopping of an active adatom is dependent on its nearest atoms and next nearest atoms. ► Dimers can move and rotate as a result of multiple hopping events, more readily than to dissociate. ► A triangle trimer can rotate more readily as a whole than to move. ► Adatoms on Cu(1 0 0) surface are inclined to aggregate to form compact islands at temperatures above 300 K.