Dear Marcel,
Marcel Mohr wrote:
Dear list-members,
I checked the publications list to find papers that use SIESTA for the
calculation of vibrational properties of nanowires, but could not find
any. (Only nanotubes).
Does anybody know work on this topic?
I am afraid you're right (well, depending on the points of view: it also
means that there's room for new research in the topic).
I've also been carrying out a literature search for phonons in NWs and I
could only found empirical potentials calculations, but no DFT paper. At
first I got pretty excited because I thought that was an opportunity to
fill that gap and publish a good paper, but then I realized why it was so.
When you start putting down on paper some number, you discover that the
atoms involved would be really many, making the calculations definitely
too heavy. NWs have two main drawbacks with respect to nanotubes: (i)
they are not empty (and Siesta, enjoying virtually free-vacuum is
ideally suited just for CNTs) and (ii) NWs below a certain diameter have
not be grown so far.
NW with a diameter that you could handle at the DFT level are on the
frontier of what can and cannot be grown to date and if you want to do a
vibrational DOS you run, as you know, into further problems: the need of
a large supercell and of a large self-consistency iterations to fill
your dynamic matrix.
Riccardo
--
Riccardo Rurali
Escola Tècnica Superior d'Enginyeria (ETSE)
Universitat Autònoma de Barcelona (UAB)
Campus de la UAB
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 581 3531
fax.: +34 93 581 2600
e-mail: [EMAIL PROTECTED]
