TY  - JOUR
A1  - Boese, Adrian Daniel
A1  - Saalfrank, Peter
T1  - CO Molecules on a NaCl(100) Surface: Structures, Energetics, and Vibrational Davydov Splittings at Various Coverages
JF  - The journal of physical chemistry : C, Nanomaterials and interfaces
N2  - In this work, we study the adsorption of CO from low to high coverage at a defect-free NaCl(100) surface by means of duster and periodic models, using highly accurate wave function-based QM:QM embedding as well as density functional theory. At low coverages, the most accurate methods predict a zero-point-corrected adsorption energy of around 13 kJ/mol, and the CO molecules are found to be oriented perpendicular to the surface. At higher coverages, lower-energy phases with nonparallel/upright, tilted orientations emerge. Besides the well-known p(2 x 1)/antiparallel phase (T/A), we find other tilted phases (tilted/irregular, T/I; tilted/spiral, T/S) as local minima. Vibrational frequencies for CO adsorbed on NaCl(100) and Davydov splittings of the C-O stretch vibration are also determined. The IR spectra are characteristic fingerprints for the relative orientation of CO molecules and may therefore be used as sensitive probes to distinguish parallel/upright from various tilted adsorption phases.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jpcc.6b03726
SN  - 1932-7447
VL  - 120
SP  - 12637
EP  - 12653
PB  - American Chemical Society
CY  - Washington
ER  -