TY - JOUR
T1 - Organic molecule adsorption on solid surfaces
T2 - Chemical bonding, mutual polarisation and dispersion interaction
AU - Schmidt, W. G.
AU - Seino, K.
AU - Preuss, M.
AU - Hermann, A.
AU - Ortmann, F.
AU - Bechstedt, F.
PY - 2006/12
Y1 - 2006/12
N2 - We discuss some of the most relevant bonding scenarios for the adsorption of organic molecules on solid surfaces from the perspective of first-principles calculations. The adsorption of uracil and phenanthrenequinone on Si(001) and the adsorption of adenine on Cu(110) and graphite(0001) surfaces serve as prototypical examples to highlight relevant molecule-substrate interactions and their consequences for the properties of the adsystem. Covalent bonds formed during organic reactions with semiconductor surfaces significantly modify the structural and electronic properties of both the adsorbed molecules and the substrate. Organic molecule adsorption on metals may be driven by mutual polarisation that leads to substantial charge transfer and rehybridisation, despite small adsorption energies. Subtle effects related to the lowering of the kinetic energy of the valence electrons as well as dispersion forces, finally, govern the interaction between the organic molecules and chemically inert substrates such as graphite.
AB - We discuss some of the most relevant bonding scenarios for the adsorption of organic molecules on solid surfaces from the perspective of first-principles calculations. The adsorption of uracil and phenanthrenequinone on Si(001) and the adsorption of adenine on Cu(110) and graphite(0001) surfaces serve as prototypical examples to highlight relevant molecule-substrate interactions and their consequences for the properties of the adsystem. Covalent bonds formed during organic reactions with semiconductor surfaces significantly modify the structural and electronic properties of both the adsorbed molecules and the substrate. Organic molecule adsorption on metals may be driven by mutual polarisation that leads to substantial charge transfer and rehybridisation, despite small adsorption energies. Subtle effects related to the lowering of the kinetic energy of the valence electrons as well as dispersion forces, finally, govern the interaction between the organic molecules and chemically inert substrates such as graphite.
UR - http://www.scopus.com/inward/record.url?scp=33750184070&partnerID=8YFLogxK
U2 - 10.1007/s00339-006-3691-0
DO - 10.1007/s00339-006-3691-0
M3 - Article
AN - SCOPUS:33750184070
SN - 0947-8396
VL - 85
SP - 387
EP - 397
JO - Applied Physics A: Materials Science and Processing
JF - Applied Physics A: Materials Science and Processing
IS - 4
ER -