Theoretical study of Di-Amino-Triazine adsorption on Cu(110) and Au(111) surfaces.

The diffusion of adatoms or molecules on metal surfaces is the lifeblood of many phenomena as growth. various microscopic experiences realized by stm (scanning tunneling microscopy) or by afm (atomic force microscopy) techniques at cemes center show that the determination of some variables is very necessary to overcome many experimental difficulties. in this paper,mm4 (molecular mechanics (2003)) method and ased+ codes have been used to determine the position of the lander molecule equipped with dual di-amino-triazine (dat,c64h68n10),1,4-bis(4-(2,4-diaminotriazine)phenyl)-2,3,5,6-tetrakis(4-tert-butyl phenyl) benzene on the cu(110) and au(111) surfaces. the same tools have estimated the rotation and the diffusion barriers on the substrates. the esqc (elastic scattering quantum chemistry) program has been developed to calculate the image and to describe the adsorbed molecule form. the adsorption of energies,geometries,diffusion and rotation barriers are very well described by this new semi-empirical technique of calculation; opening the way of optimizing larger conjugated molecule on the surface.