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Well-defined linear Au n (n = 2-4) chains encapsulated in SWCNTs: a DFT study
Yiliang Liu1, Yawen Hua2, Anying Yan2
1College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, People's Republic of China. swunliu@163.com.
Journal of Molecular Modeling
|January 5, 2017
Summary
One-dimensional gold nanostructures encapsulated in carbon nanotubes form stable composites. Encapsulation enhances the conductivity of gold chains, showing promise for nanoelectronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- One-dimensional (1D) gold nanostructures are crucial for nanoelectronic devices.
- Encapsulating nanostructures within carbon nanotubes offers unique properties.
Purpose of the Study:
- Investigate the formation and properties of gold nanostructures (Aun, n=2-4) encapsulated in (9,0) single-walled carbon nanotubes (SWCNTs).
- Analyze the structural, electronic, and conductive characteristics of these Aun@(9,0) SWCNT composites.
Main Methods:
- Utilized first-principles calculations to model and simulate the composites.
- Examined translational energy barriers, bond lengths, charge densities, and electronic band structures.
Main Results:
- A low translational energy barrier (0.03 eV) facilitates the formation of stable Aun@(9,0) SWCNT composites (n=1-4).
- Average Au-Au bond lengths in composites are comparable to free-standing chains, increasing with n.
- Slight charge transfer occurs between SWCNTs and gold chains.
- Conductivity of encapsulated gold chains (Aun, n=2-4) is enhanced.
Conclusions:
- Aun@(9,0) SWCNT composites are stable and form readily.
- Encapsulation in SWCNTs improves the conductivity of 1D gold nanostructures.
- These findings suggest potential for advanced nanoelectronic applications.
Keywords:
Density functional theoryElectronic structureLinear Au n (n = 2–4)Translational energy barrierMore Related Videos
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