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A Density-Functional Tight-Binding Model of Copper and Carbon
Di Yin #,Zhenyu Li *
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
*Correspondence author
#Submitted by
Funding: Specialized Research Fund for the Doctoral Program of Higher Education (No.20133402110035)
Opened online:12 May 2017
Accepted by: none
Citation: Di Yin,Zhenyu Li.A Density-Functional Tight-Binding Model of Copper and Carbon[OL]. [12 May 2017] http://en.paper.edu.cn/en_releasepaper/content/4733173
A new parametrization of copper and carbon within the self-consistent-charge density-functional tight-binding framework is presented to study its condensed-phase properties. The electronic part of the parameters is mainly generated via optimizing band structures. The repulsive part is calculated from the force or energy data of the corresponding adsorption configurations. Benchmark calculations with the obtained parameter set show good performance of structural energetic properties of bulk and surface systems. Parameters reported here can be used for modeling of complicated copper and carbon nanostructures.
Keywords:Copper; Carbon; DFTB; Parametrization

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