Gold Carbide: A Predicted Nanotube Candidate from First Principle

Abstract

In the present work, density functional theory (DFT) calculations were applied to confirm that the gold carbide previously experimentally synthesized was AuC film. A crucial finding is that these kinds of AuC films are self-folded on the graphite substrate, leading to the formation of a semi-nanotube structure, which significantly diminishes the error between the experimental and simulated lattice constant. The unique characteristic, the spontaneous archlike reconstruction, makes AuC a possible candidate for self-assembled nanotubes. The band structure indicated, in the designed AuC nanotube, a narrow gap semiconductor with a bandgap of 0.14 eV. Both AIMD (at 300 and 450 K) results and phonon spectra showed a rather high stability for the AuC nanotube because a strong chemical bond formed between the Au–5d and C–2p states. The AuC nanotube could become a novel functional material.

Keywords

• AuC films
• DFT calculations
• folding effect
• nanotube structure
• electronic structure