van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

We investigate the performance of several van der Waals (vdW) functionals at calculating the interactions between benzene and the copper (111) surface, using the local orbital approach in the SIESTA code. We demonstrate the importance of using surface optimized basis sets to calculate properties of...

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Bibliographic Details
Main Authors: Carter, Damien, Rohl, Andrew
Format: Journal Article
Published: Wiley Periodicals Inc. 2014
Subjects:
vdW-DF2
copper surfaces
benzene
van der Waals
vdW-DF
Online Access:http://hdl.handle.net/20.500.11937/38785

Internet

http://hdl.handle.net/20.500.11937/38785

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