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Sponsored by the Center for Science and Technology Development of the Ministry of Education
Supervised by Ministry of Education of the People's Republic of China
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.