Ab-initio investigation of carbides and of CNT junctions at finite temperature and under stress.
Ab-initio investigation of carbides and of CNT junctions at finite temperature and under stress.
Kelling, J.; Gemming, S.
Abstract
With the presented work we lay the foundation for ab-initio studies of contacted carbon nanotubes with both metal and metal--carbide leads. We Focus on applying the frozen phonon method on top density-functional-theory calculations for electronic the system. Here we show our ab-initio results on the elastic and electronic properties of Al4C3 and the metastable Ni3C.
Furthermore we present an alternative non-perturbative approach to calculating the quantum conductance in CNT/molecular junctions at finite temperature. Strictly employing the Born--Oppenheimer approximation, we aim to calculate the influence of phonons on the conductance of such a system by averaging over a representative sample drawn from snapshots of thermal fluctuation of the lattice.
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Poster
NanoNet Workshop, 10.10.2013, Rossendorf, Deutschland
Permalink: https://www.hzdr.de/publications/Publ-20079