NDLI: A multiscale approach to determine binding energy distribution on a strained surface

Content Provider	Royal Society of Chemistry (RSC)
Author	Wang, Zilu Zhu, Liyan Wang, Jinlan Ding, Feng
Copyright Year	2014
Abstract	A multiscale approach was developed by combining ab initio calculations with classical molecular mechanics (MM) simulations to investigate the adsorption and diffusion of an adatom on a strained and/or defective surface. Specifically, the binding energy of the adatom was calculated as a function of the local substrate strain near the adsorption site by an ab initio method and the strain distribution of a large defective surface was calculated by the MM method. Then a map of the binding energy of the adatom on a large defective surface was derived by bridging the DFT calculated binding energy and the MM determined strain distribution. As an example, the approach is applied to explore the adsorption and diffusion of a carbon atom on the Ni(111) surfaces with dislocations and grain boundaries, respectively. This approach bridges models of different length scales and can be extended to systems with an uneven distribution of strain or curvature.
Starting Page	4857
Ending Page	4863
Page Count	7
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	6
Issue Number	9
Journal	Nanoscale
DOI	10.1039/c3nr04497a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Molecular mechanics Adsorption Classical mechanics Binding energy Diffusion Carbon Curvature Adatom Ab initio quantum chemistry methods Grain boundary
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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