Kinetics of Growth of a Covalent Assembly of Porphyrin Molecules on a Copper Surface

TY - JOUR

T1 - Kinetics of Growth of a Covalent Assembly of Porphyrin Molecules on a Copper Surface

AU - Zhao, Zelong

AU - Kantorovich, Lev

PY - 2020/10/8

Y1 - 2020/10/8

N2 - Covalent self-assembly of molecules on crystal surfaces gives the promise of producing robust molecular networks. Recently [ Floris, A. et al., J. Am. Chem. Soc. 2016, 5837 ], a coupling reaction of tetra-(mesityl)porphyrin molecules on a Cu(110) surface was uncovered using scanning tunneling microscopy and ab initio density functional theory calculations. It was found that the molecules form clusters of covalently bound molecules with a specific C-H activation at the corners of the porphyrins facilitated by the surface. In this work, we employed the reaction mechanism proposed in the previous work to study the dynamics of growth of these covalent assemblies by means of the kinetic Monte Carlo method. We discuss the mechanism of growth and clusterization of molecules as well as the time evolution of desorbed hydrogen molecules that was previously measured by the temperature programmed desorption method.

AB - Covalent self-assembly of molecules on crystal surfaces gives the promise of producing robust molecular networks. Recently [ Floris, A. et al., J. Am. Chem. Soc. 2016, 5837 ], a coupling reaction of tetra-(mesityl)porphyrin molecules on a Cu(110) surface was uncovered using scanning tunneling microscopy and ab initio density functional theory calculations. It was found that the molecules form clusters of covalently bound molecules with a specific C-H activation at the corners of the porphyrins facilitated by the surface. In this work, we employed the reaction mechanism proposed in the previous work to study the dynamics of growth of these covalent assemblies by means of the kinetic Monte Carlo method. We discuss the mechanism of growth and clusterization of molecules as well as the time evolution of desorbed hydrogen molecules that was previously measured by the temperature programmed desorption method.

UR - http://www.scopus.com/inward/record.url?scp=85096089516&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.0c02941

DO - 10.1021/acs.jpcc.0c02941

M3 - Article

AN - SCOPUS:85096089516

SN - 1932-7447

VL - 124

SP - 22250

EP - 22258

JO - Journal Of Physical Chemistry C

JF - Journal Of Physical Chemistry C

IS - 40

ER -