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.
|Titolo:||Quantum dynamics of H atom transmission across carbon nanotubes|
|Data di pubblicazione:||2007|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1007/s00214-006-0241-y|
|Appare nelle tipologie:||1.1 Articolo in rivista|