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.
Highlights
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Abstract: In the present work, density functional theory (DFT) calculations were applied to confirm that the gold carbide previously experimentally synthesized was AuC film
The experimental synthesis of gold carbide clusters is unstable and easy to decompose at room temperature
The relatively large error can be explained by the fact that the AuC synthesized in the experiment was strictly a thin film nanoparticle rather than a crystal as studied by previous DFT calculations
Summary
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Abstract: In the present work, density functional theory (DFT) calculations were applied to confirm that the gold carbide previously experimentally synthesized was AuC film. The tensile strength of CNTs is 100 times larger than that of steel, and the electrical/thermal conductivity is close to that of copper [5,6] These unique properties make nanotubes good fillers in different polymers and ceramics, and are widely applied in various fields [7,8]. Compared with other pure metal carbides, there are hardly any relevant reports on stable inorganic crystalline gold carbon compounds and their specific structural properties under experimental conditions [17]. This could be explained well by the fact that gold and carbon are almost completely immiscible in thermodynamic equilibrium. The robust structure can be proved from the side by the experiment where a relatively strong nano11123182
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