PtH2Pt nanojunction: Difference between revisions
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== | ==Experimental Motivation== | ||
* R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert and J. M. van Ruitenbeek, ''Measurement of the conductance of a hydrogen molecule'', Nature '''419''', 906 (2002). [http://www.nature.com/nature/journal/v419/n6910/abs/nature01103.html [PDF]] | * R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert and J. M. van Ruitenbeek, ''Measurement of the conductance of a hydrogen molecule'', Nature '''419''', 906 (2002). [http://www.nature.com/nature/journal/v419/n6910/abs/nature01103.html [PDF]] | ||
* M. Kiguchi, R. Stadler, I. S. Kristensen, D. Djukic, and J. M. van Ruitenbeek, ''Evidence for a single hydrogen molecule connected by an atomic chain'', Phys. Rev. Lett. '''98''', 146802 (2007). [http://dx.doi.org/10.1103/PhysRevLett.98.146802 [PDF]] | * M. Kiguchi, R. Stadler, I. S. Kristensen, D. Djukic, and J. M. van Ruitenbeek, ''Evidence for a single hydrogen molecule connected by an atomic chain'', Phys. Rev. Lett. '''98''', 146802 (2007). [http://dx.doi.org/10.1103/PhysRevLett.98.146802 [PDF]] | ||
Revision as of 23:52, 30 November 2014
Experimental Motivation
- R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert and J. M. van Ruitenbeek, Measurement of the conductance of a hydrogen molecule, Nature 419, 906 (2002). [PDF]
- M. Kiguchi, R. Stadler, I. S. Kristensen, D. Djukic, and J. M. van Ruitenbeek, Evidence for a single hydrogen molecule connected by an atomic chain, Phys. Rev. Lett. 98, 146802 (2007). [PDF]
NEGF+Tight-Binding modeling of electronic transport
NEGF+DFT modeling of electronic transport
- GPAW scripts; within
pt_h2_lcao_manual.py
script please change
symmetry={'point_group': False, 'time_reversal': False}
to
usesymm=None
to avoid syntax errors.
