TY  - JOUR
A1  - Utecht, Manuel Martin
A1  - Gaebel, Tina
A1  - Klamroth, Tillmann
T1  - Desorption induced by low energy charge carriers on Si(111)-7 x 7
BT  - first principles molecular dynamics for benzene derivates
JF  - Journal of computational chemistry : organic, inorganic, physical, biological
N2  - We use clusters for the modeling of local ion resonances caused by low energy charge carriers in STM-induced desorption of benzene derivates from Si(111)-7 x 7. We perform Born-Oppenheimer molecular dynamics for the charged systems assuming vertical transitions to the charged states at zero temperature, to rationalize the low temperature activation energies, which are found in experiment for chlorobenzene. Our calculations suggest very similar low temperature activation energies for toluene and benzene. For the cationic resonance transitions to physisorption are found even at 0 K, while the anion remains chemisorbed during the propagations. Further, we also extend our previous static quantum chemical investigations to toluene and benzene. In addition, an in depth analysis of the ionization potentials and electron affinities, which are used to estimate resonance energies, is given.
KW  - Born-Oppenheimer MD
KW  - STM-induced reactions
KW  - cluster models
KW  - Si(111)-7x7
Y1  - 2018
U6  - https://doi.org/10.1002/jcc.25607
SN  - 0192-8651
SN  - 1096-987X
VL  - 39
IS  - 30
SP  - 2517
EP  - 2525
PB  - Wiley
CY  - Hoboken
ER  -