TITLE

Density functional theory study of the organic functionalization of hydrogenated silicene

AUTHOR(S)
Rubio-Pereda, Pamela; Takeuchi, Noboru
PUB. DATE
May 2013
SOURCE
Journal of Chemical Physics;May2013, Vol. 138 Issue 19, p194702
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Silicene, the silicon analogous of graphene, is a newly synthesized two-dimensional nanomaterial, with unique features and promising potential applications. In this paper we present density functional theory calculations of the organic functionalization of hydrogenated silicene with acetylene, ethylene, and styrene. The results are compared with previous works of the adsorption on H-Si[111]. For styrene, binding energies for the intermediate and final states as well as the energy barrier for hydrogen abstraction are rather similar for the two systems. On the other hand, results for acetylene and ethylene are surprisingly different in H-silicene: the abstraction barrier is much smaller in H-silicene than in H-Si[111]. These differences can be understood by the different electrostatic potentials due to the presence of the H atoms at the bottom of the silicene bilayer that allows the delocalization of the spin density at the reaction intermediate state.
ACCESSION #
87692034

Tags: DENSITY functional theory;  HYDROGENATION;  SILICON;  TWO-dimensional models;  NANOSTRUCTURED materials -- Synthesis;  GRAPHENE;  NUMERICAL calculations

 

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