Mechanisms of Covalent Dimerization on a Bulk Insulating Surface

Guo C, Wang Y, Kittelmann M, Kantorovitch L, Kühnle A, Floris A (2017)
Journal of Physical Chemistry C 121(18): 10053-10062.

Download
No fulltext has been uploaded. References only!
Journal Article | Original Article | Published | English

No fulltext has been uploaded

Author
; ; ; ; ;
Abstract
Combining density functional theory and high resolution NC-AFM experiments, we have studied the on surface reaction mechanisms' responsible for the covalent dimerization of 4-iodobenzoic acid (IBA) organic molecules on the calcite (10.4), insulating surface. When annealed at 580 K, the Molecules assemble in one-dimensional chains of covalently bound dimers: The chains have a unique orientation and result from a complex set of processes, including a nominally rather. costly double dehalogenation reaction followed by dimerization. First, focusing on the latter two processes and using the nudged elastic band method, we analyze a number of possible mechanisms involving one and two molecules, and we isolate, the key aspects facilitating the reaction on calcite. Second, we find that the insulating surface plays an active role as a catalyst by identifying two relevant processes: one exhibiting an intermediate state of chemisorbed molecules after independent dehalogenations and a second, highly nontrivial exothermic reaction:, channel in which two iodine atoms "cooperate" to minimize the cost of their individual detachment from the molecules. Both processes have dramatically reduced energy barriers compared to all other mechanisms analyzed. The knowledge of the formation Mechanisms of a covalent assmebly. on insulators represents an important step toward the realization and control of structures that comhine the robustness of covalent architectures with their electronic decoupling from the insulating, substrate. This step has potentially important technological applications in nano- and molecular electronics.
Publishing Year
ISSN
PUB-ID

Cite this

Guo C, Wang Y, Kittelmann M, Kantorovitch L, Kühnle A, Floris A. Mechanisms of Covalent Dimerization on a Bulk Insulating Surface. Journal of Physical Chemistry C. 2017;121(18):10053-10062.
Guo, C., Wang, Y., Kittelmann, M., Kantorovitch, L., Kühnle, A., & Floris, A. (2017). Mechanisms of Covalent Dimerization on a Bulk Insulating Surface. Journal of Physical Chemistry C, 121(18), 10053-10062. doi:10.1021/acs.jpcc.7b02687
Guo, C., Wang, Y., Kittelmann, M., Kantorovitch, L., Kühnle, A., and Floris, A. (2017). Mechanisms of Covalent Dimerization on a Bulk Insulating Surface. Journal of Physical Chemistry C 121, 10053-10062.
Guo, C., et al., 2017. Mechanisms of Covalent Dimerization on a Bulk Insulating Surface. Journal of Physical Chemistry C, 121(18), p 10053-10062.
C. Guo, et al., “Mechanisms of Covalent Dimerization on a Bulk Insulating Surface”, Journal of Physical Chemistry C, vol. 121, 2017, pp. 10053-10062.
Guo, C., Wang, Y., Kittelmann, M., Kantorovitch, L., Kühnle, A., Floris, A.: Mechanisms of Covalent Dimerization on a Bulk Insulating Surface. Journal of Physical Chemistry C. 121, 10053-10062 (2017).
Guo, Chunyan, Wang, Yu, Kittelmann, Markus, Kantorovitch, Lev, Kühnle, Angelika, and Floris, Andrea. “Mechanisms of Covalent Dimerization on a Bulk Insulating Surface”. Journal of Physical Chemistry C 121.18 (2017): 10053-10062.
This data publication is cited in the following publications:
This publication cites the following data publications:

Export

0 Marked Publications

Open Data PUB

Web of Science

View record in Web of Science®

Search this title in

Google Scholar