TY - GEN
T1 - Adsorption of cysteine on the Au(110)-surface
T2 - 12th Results and Review Workshop on High Performance Computing in Science and Engineering, HLRS 2009
AU - Höffling, B.
AU - Ortmann, F.
AU - Hannewald, K.
AU - Bechstedt, F.
PY - 2010
Y1 - 2010
N2 - We present ab initio studies towards the adsorption of the amino acid cysteine on the Au(110) surface. By means of density functional theory calculations and using the repeated-slab supercell method, we investigate three main aspects relevant for the adsorption process. First, in order to estimate the slab width required for an accurate description of the gold surface, we calculate the surface energies for both the unreconstructed and the missing row (1 × 2) reconstructed Au(110) surface for varying slab widths. Then, we determine the formation energies for vacancies in the salient row on the missing-row reconstructed surface. This allows us to estimate the energy cost for a local lifting of the missing-row reconstruction upon molecular adsorption. Finally, we examine the formation of cysteine dimers via carboxyl-carboxyl hydrogen bonds and investigate the changes in the bond energy caused by intermolecular strain. We predict the cysteine dimer formation in Au surface vacancies to play an important role in the adsorption process.
AB - We present ab initio studies towards the adsorption of the amino acid cysteine on the Au(110) surface. By means of density functional theory calculations and using the repeated-slab supercell method, we investigate three main aspects relevant for the adsorption process. First, in order to estimate the slab width required for an accurate description of the gold surface, we calculate the surface energies for both the unreconstructed and the missing row (1 × 2) reconstructed Au(110) surface for varying slab widths. Then, we determine the formation energies for vacancies in the salient row on the missing-row reconstructed surface. This allows us to estimate the energy cost for a local lifting of the missing-row reconstruction upon molecular adsorption. Finally, we examine the formation of cysteine dimers via carboxyl-carboxyl hydrogen bonds and investigate the changes in the bond energy caused by intermolecular strain. We predict the cysteine dimer formation in Au surface vacancies to play an important role in the adsorption process.
UR - http://www.scopus.com/inward/record.url?scp=84883087088&partnerID=8YFLogxK
U2 - 10.1007/978-3-642-04665-0_4
DO - 10.1007/978-3-642-04665-0_4
M3 - Conference contribution
AN - SCOPUS:84883087088
SN - 9783642046643
T3 - High Performance Computing in Science and Engineering 2009 - Transactions of the High Performance Computing Center Stuttgart, HLRS 2009
SP - 53
EP - 60
BT - High Performance Computing in Science and Engineering 2009 - Transactions of the High Performance Computing Center Stuttgart, HLRS 2009
PB - Springer Verlag
Y2 - 8 October 2009 through 9 October 2009
ER -