Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction

Multimorphism in molecular monolayers: Pentacene on Cu(110)

“…The adsorption energy was calculated to be 1.59 eV. For comparison the adsorption energy of adenine on Cu(110) is calculated to 0.34 eV 32 and the adsorption energy of NTCDA (1, 4, 5, 8-naphtalene-tetracarboxylicdianhydride on Ag(110) and Ag(100) is 0.9 eV and 1.0 eV, respectively 33 . This shows that the molecules interact more strongly with the Cu-substrate than in the case of weakly physisorbed systems.…”

Electronic properties of durene crystals: Implications for charge transport

“…Even if the interaction of molecules in the condensed phase is not of that type, one can draw some conclusions from the analysis of the electron density. The anisotropy of the electron density of a crystal, implies a more or less anisotropic electronic structure as observed, e.g., in graphite [11] with consequences for electronic transport.…”

A density functional theory study of the adsorption of uracil on the Au(100) surface

“…NH cleavage has been considered at both nitrogen atoms in the uracil, as suggested in Dretschkow et al (1997). Cleavage of N3H between carbonyls (O1N3 · O2) and adsorption to the surface is athermic ( figure 4a) OH cleavage has also been calculated, since it was found to be the preferred way to adsorb on silicon (Lopez et al 2002;Seino et al 2003;Schmidt et al 2006), but here it is found to be strongly endothermic on gold. For example, the adsorption of the (O1 · N1HN3) species was calculated to cost E i = 0.73 eV.…”

“…STM images of uracil on the Cu (111) surface showed that molecules interact weakly with the surface and that in this case the formation of the films in particular is mainly owing to the electrostatic interaction of the H-bonding between different uracil molecules on the surface (Nakagawa et al 1997). STM, HREELS and ab initio modelling studies of uracil films adsorbed on silicon surfaces have indicated that the orientation of the molecular plane is again upright and that bonding occurs through the carbonylic oxygen of the enol tautomer of uracil (Lopez et al 2002;Seino et al 2003;Schmidt et al 2006).…”

“…Moreover, the adsorption of uracil has been studied both experimentally and theoretically on other surfaces such as copper and silicon (Rocco et al 1989;Nakagawa et al 1997;Lopez et al 2002;Seino et al 2003;Schmidt et al 2006). Uracil adsorption on copper surfaces was studied by ultraviolet photoelectron spectroscopy (UPS) which demonstrated an upright molecular orientation on the Cu (110) substrate (Rocco et al 1989).…”