Please use this identifier to cite or link to this item:
Title: Spatial effect of C-H dipoles on the electron affinity of diamond (100)-2 x 1 adsorbed with organic molecules
Authors: Hui, Y.H.
Kian, P.L. 
Sullivan, M.B.
Wu, P.
Keywords: Adsorption
Functional calculations
Surface chemistry
Issue Date: 23-Jun-2008
Citation: Hui, Y.H., Kian, P.L., Sullivan, M.B., Wu, P. (2008-06-23). Spatial effect of C-H dipoles on the electron affinity of diamond (100)-2 x 1 adsorbed with organic molecules. ChemPhysChem 9 (9) : 1338-1344. ScholarBank@NUS Repository.
Abstract: Cycloaddition of allyl organics on the dimer rows of a clean C(100)-2x1 diamond surface can be used for the controlled functionalization of such a surface. Sticking probability measurements confirm that appreciable uptake of acetylene and butadiene occur on the clean diamond surface at room temperature. The change in electron affinity of the surface as a function of the coverage of the organic molecules is investigated with periodic DFT calculations. The presence of C-H dipoles on these adsorbates modify the surface charge density and gives rise to an in duced dipolar layer that modifies the electrostatic potential outside the surface. There is a significant reduction of up to 2.5 eV in electron affinity following the chemisorption of ethylene. Therefore, the adsorbed molecules play the same role as surface hydrogen in inducing the NEA condition on the clean diamond. The change in electron affinity does not scale linearly with the coverage of the organic molecules, because the spatial profile of the C-H dipoles as well as the orientation of the molecules on the surface have a predominant effect on the surface charge density. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.
Source Title: ChemPhysChem
ISSN: 14394235
DOI: 10.1002/cphc.200800105
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Oct 15, 2018


checked on Nov 22, 2017

Page view(s)

checked on Sep 28, 2018

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.