Transition-Metal Strings Templated on Boron-Doped Carbon Nanotubes: A DFT Investigation
The binding nature, magnetic, and electronic properties of transition-metal (TM) monatomic chains anchored on boron-doped single-walled carbon nanotubes (B-SWCNTs) are studied using density-functional theory. The TM systems studied here include Au, Pt, Ru, Pd, Ag, Co, Ni, Cu, W, and Ti, which are well-known for their technical importance. In conjunction, prototype semiconducting SWCNT(8,0) and metallic SWCNT(6,6) were chosen to model the general features of B-doped SWCNTs. It is found that the TM-strings exhibit well-defined covalent bonds with the boron-doped SWCNTs, in contrast to the pristine SWCNTs. The TMstring/ B-SWCNT composites exhibit high stability and unexpected electronic properties, which are relevant to applications in nanoelectronics, spintronics, nanocatalysis, and sensor devices.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1001515
- Journal Information:
- Journal of Physical Chemistry C, 113(34):15346-15354, Vol. 113, Issue 34; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- English
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