In all cases CO bonds to the surface with the C Leukadherin 1 pointing towards the surface. A C-surface bond is formed producing a weakening of its first neighbours surface bonds: there is a reduction on surface SnO bond when CO is bonded on top of a Sn site (on clean and on Pd doped surface) and a weakening on surface PdO bond when CO is bonded to a Pd atom.
Also for all configurations under study, the CO molecule withdraws charge from the surface, resulting a negatively charged molecule.
It was found that Pd doping can enhance CO adsorption, these theoretical findings are in agreement with the XPS results that Pd doping increases CO signals.
AcknowledgmentThe authors are grateful for the financial support from PICT 1770, MINCyT-ARC/13/11, SGCyT-UNS PGI 24/F048. C.P and M.E.P. are members of CONICET, P.Bechthold is a fellow researcher at this Institution.
Multifunctional surface modifiers; Grafted nanolayers; Peroxides; Ellipsometry; Alignment of liquid crystals
In our opinion, multifunctional modifiers deserve special attention among diversities of the potential modifiers of the amino-covered surfaces. Multifunctional surface modifiers are agents that have three or more functional activities, with their main functionality being the ability to form a durable bond with intact or modified surfaces ,  and . In addition, multifunctional surface modifiers attract increasing interest as precursors for fabrication of grafted Y-shape molecules .