First-principle study on energetics and electronic structure of a single copper atomic chain bound in carbon nanotube

Abstract

Under the generalized gradient approximation (GGA), the energy and electronic structure of a single copper atomic chain bound in an armchair (6, 6) or zigzag (10, 0) carbon nanotube (CNT) have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that both CNTs are nearly ideal to bind a single Cu atomic chain, especially on their center axis, although a very weak interaction still exits between the components of the combined systems. The accumulated charges between components of the combined system indicate Cu-CNT bonds may be regarded as very weakly covalent and the depleted charge from the Cu atomic chain has a 3d electron character. The restriction of the CNT makes the highest peak of the Cu atomic chain slightly shift towards the lower energy region, in reverse the strong metallic character of the Cu atomic chain also enhances the metallic character of the two combined systems. The appearance of a new peak near the Fermi level in the more concentrated Cu chain and consequently in the corresponding combined system, indicates their potential utilization in future nanoelectronics.