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Gold Carbide: A Predicted Nanotube Candidate from First Principle
Xiaohang Lin1, Lin Song1, Anchen Shao1
1Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China.
Nanomaterials (Basel, Switzerland)
|December 24, 2021
Summary
Gold carbide (AuC) films form self-folded semi-nanotube structures on graphite. This unique characteristic suggests AuC as a candidate for novel self-assembled nanotubes with potential as functional materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Experimental synthesis of gold carbide (AuC) has been reported.
- Understanding the precise structure and properties of novel materials is crucial for their application.
Purpose of the Study:
- To confirm the structure of experimentally synthesized gold carbide using theoretical calculations.
- To investigate the self-assembly behavior and potential of gold carbide nanostructures.
- To explore the electronic and stability properties of gold carbide nanotubes.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to model gold carbide structures.
- Ab initio molecular dynamics (AIMD) simulations were performed at 300 K and 450 K.
- Phonon spectra analysis was conducted to assess material stability.
Main Results:
- DFT calculations confirmed the synthesized material as AuC film, which self-folds into a semi-nanotube structure on graphite.
- This self-folding behavior significantly reduced the discrepancy between experimental and simulated lattice constants.
- The designed AuC nanotube exhibits a narrow bandgap of 0.14 eV, classifying it as a semiconductor.
- AIMD results and phonon spectra indicated high stability due to strong Au-5d and C-2p chemical bonding.
Conclusions:
- Gold carbide (AuC) spontaneously forms arch-like reconstructed semi-nanotubes on graphite substrates.
- AuC nanotubes are stable and possess semiconductor properties, making them promising for novel functional materials.
- The findings provide a theoretical basis for the experimental synthesis and application of AuC nanotubes.
