Hello Michael,
You have periodic boundary conditions in all directions. Therefore the
unit cell repeats itself. When they are far enough, they don't interact
with each other.
The defect should have a large distance from the next one (like above). So
you have to choose a big unit cell. (I wouldnt even find 120 atoms really
big, e.g. compare with doping concentrations).
Kind regards
Marcel
________________________________________________________________________
Marcel Mohr Institut für Festkörperphysik, TU Berlin
[EMAIL PROTECTED] Sekr. PN 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
On Fri, 16 Mar 2007, Michael Shin wrote:
Hello Siesta users
Can someboy explains the following sentence, We can see this sentence in many
papers.
But I dont understant how to control tubes and its image distnace.
Periodical boundary condition is employed along the nanotube axis,
and a vacuum region of at least 10 ¡ÆA is assumed between the nanotube and its
images, to avoid tube-tube interaction.
My second question is why do we need many atoms (for example 80-120) in a unit
cell to study the effect of Defects or some other imurity.
Thank you for your help.
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