Exact quantum dynamics calculations have been performed for the transmission of an H atom across a carbon nanotube. The time dependent wavepacket method used is the one coded in the modified version of our RWAVEPR program. The interaction potential used is based on a simple, pairwise additive Lennard–Jones 6–12 atom–atom interaction. S matrix elements (and, consequently, transmission probabilities) are calculated over a wide range of energies for the first radially and angularly excited states of the H atom. Contribution to the Fernando Bernardi Memorial Issue.

Quantum dynamics of H atom transmission across carbon nanotubes

SKOUTERIS, Dimitrios;
2007

Abstract

Exact quantum dynamics calculations have been performed for the transmission of an H atom across a carbon nanotube. The time dependent wavepacket method used is the one coded in the modified version of our RWAVEPR program. The interaction potential used is based on a simple, pairwise additive Lennard–Jones 6–12 atom–atom interaction. S matrix elements (and, consequently, transmission probabilities) are calculated over a wide range of energies for the first radially and angularly excited states of the H atom. Contribution to the Fernando Bernardi Memorial Issue.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/13627
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