Journal of the American Chemical Society, Vol.126, No.35, 10962-10971, 2004
Driving forces for self-organized coadsorption: C-6-H-6/2O and C-6-H-6/2CO on Ni{111}
The self-organized (2root3 x 2root3) coadsorbed phases of C6H6 with 0 and with CO are investigated within first-principles density functional theory. The main driving force for formation of the C6H6/ 20 phase is found to be the reduction of O adatom repulsive interactions, while for the C6H6/2CO phase it is the interspecies attractive interactions and benzene-benzene repulsive interactions which are most important.