Confinement-Induced Polymerization of Ethylene
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Density functional theory (DFT) calculations show changes in geometric and electronic properties of an ethylene molecule confined between two metal surfaces and its conversion into a radical anion monomer ready to react, forming a polymer chain. Here we demonstrate the evolution of the molecular properties under confinement, as well as that of the metal surfaces, and the optimum range of surface-surface separation that allows the production of the radical anion and the dimerization reaction. The effect of an electron donor surface on the already known confinement effect on reactivity is useful not only in many applications where a controlled polymerization is desired but also where specific chemical reactions are sought. 2011 American Chemical Society.
JOURNAL OF PHYSICAL CHEMISTRY C
author list (cited authors)
Ramirez-Caballero, G. E., Mathkari, A., & Balbuena, P. B.
complete list of authors
Ramirez-Caballero, Gustavo E||Mathkari, Ashish||Balbuena, Perla B