TY  - JOUR
A1  - Utecht, Manuel Martin
A1  - Pan, Tianluo
A1  - Klamroth, Tillmann
A1  - Palmer, Richard E.
T1  - Quantum chemical cluster models for chemi- and physisorption of chlorobenzene on Si(111)-7x7
T2  - The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
N2  - Motivated by recent atomic manipulation experiments, we report quantum chemical calculations for chemi- and physisorption minima of chlorobenzene on the Si(111)-7x7 surface. A density functional theory cluster approach is applied, using the B3LYP hybrid functional alongside Grimme's empirical dispersion corrections (D3). We were able to identify chemisorption sites of binding energies of 1.6 eV and physisorption energies of 0.6 eV, both in encouraging agreement with the trend of experimental data. The cluster approach opens up the possibility of a first-principles based dynamical description of STM manipulation experiments on this system, the interpretation of which involves both the chemi- and physisorbed states. However, we found that special care has to be taken regarding the choice of clusters, basis sets, and the evaluation of the dispersion corrections.
Y1  - 2014
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/37629
SN  - 1089-5639
VL  - 118
IS  - 33
SP  - 6699
EP  - 6704
PB  - American Chemical Society
CY  - Washington
ER  -