TY - GEN
T1 - Organic-metal interface
T2 - 13th Annual Results and Review Workshop on High Performance Computing in Science and Engineering, HLRS 2010
AU - Höffling, B.
AU - Ortmann, F.
AU - Hannewald, K.
AU - Bechstedt, F.
PY - 2011
Y1 - 2011
N2 - We present ab initio studies of the adsorption of the amino acid cysteine on the Au(110) surface. We perform density functional theory calculations using the repeated-slab supercell method to investigate the molecule-surface interaction which is driven by two functional groups: the deprotonized thiolate head group and the amino group. The interaction of these functional groups with the surface is studied analyzing bonding site, bonding energy, charge redistribution, and changes in the density of states for single bond molecules registering to the surface via only one of the functional groups. For the Au-amino bond we find that positions close to the top-Au-site are energetically favorable, leading to strong bonds that are largely electrostatic in nature. The covalent Au-thiolate bond is strongest for a bonding position at bridge and off-bridge sites and the bonding energy is found to be very sensitive to changes in the bonding geometry.
AB - We present ab initio studies of the adsorption of the amino acid cysteine on the Au(110) surface. We perform density functional theory calculations using the repeated-slab supercell method to investigate the molecule-surface interaction which is driven by two functional groups: the deprotonized thiolate head group and the amino group. The interaction of these functional groups with the surface is studied analyzing bonding site, bonding energy, charge redistribution, and changes in the density of states for single bond molecules registering to the surface via only one of the functional groups. For the Au-amino bond we find that positions close to the top-Au-site are energetically favorable, leading to strong bonds that are largely electrostatic in nature. The covalent Au-thiolate bond is strongest for a bonding position at bridge and off-bridge sites and the bonding energy is found to be very sensitive to changes in the bonding geometry.
UR - https://www.scopus.com/pages/publications/84883126702
U2 - 10.1007/978-3-642-15748-6_9
DO - 10.1007/978-3-642-15748-6_9
M3 - Conference contribution
AN - SCOPUS:84883126702
SN - 9783642157479
T3 - High Performance Computing in Science and Engineering 2010 - Transactions of the High Performance Computing Center, Stuttgart, HLRS 2010
SP - 119
EP - 134
BT - High Performance Computing in Science and Engineering 2010 - Transactions of the High Performance Computing Center, Stuttgart, HLRS 2010
PB - Springer Verlag
Y2 - 4 October 2010 through 5 October 2010
ER -