Properties of one-dimensional molybdenum nanowires in a confined environment
- ORNL
- Shinshu University
- Massachusetts Institute of Technology (MIT)
The atomistic mechanism for the self-assembly of molybdenum into one-dimensional metallic nanowires in a confined environment such as a carbon nanotube is investigated using quantum mechanical calculations. We find that Mo does not organize into linear chains but rather prefers to form four atom per unit-cell nanowires that consist of a subunit of a Mo-BCC crystal. Our model explains the 0.3 nm separation between features measured by high-resolution transmission electron microscopy and why the nanotube diameter must be in the 0.70 - 1.0 nm range to accommodate the smallest stable one-dimensional wire. We also computed the electronic band-structure of the Mo wires inside a nanotube and found significant hybridization with the nanotube states, thereby explaining the experimentally observed quenching of fluorescence and the damping of the radial breathing modes as well as an increased resistance to oxidation.
- Research Organization:
- Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences; Center for Computational Sciences
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 966105
- Journal Information:
- Nano Letters, Journal Name: Nano Letters Journal Issue: 4 Vol. 9
- Country of Publication:
- United States
- Language:
- English
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