On Tue, Mar 17, 2015 at 5:44 PM, Amin Torabi <mtor...@uwo.ca> wrote: > Let's say I know the xyz coordinates of the atoms in bulk anatase TiO2, and > I want to roll a sheet of it into a nanotube. How do I find the xyz > coordinates of the nanotube? > > Can someone guide me through this?
this is a rather basic geometry/trigonometry exercise. basically you have to solve the problem: how do you compute the x and y coordinate of a point on a circle from its angle? consider a suitably sized rectangular sheet, e.g. in the x-z plane. z coordinates remain unchanged. the length of the rectangle in x-direction L_x becomes the radius of the resulting tube and thus the original x-coordinate now corresponds to an angle of 2*pi*x/L_x. from that you can compute the x and y position on the circle. any y-coordinates, i.e. from atoms that are above or below that base plane, would then correspond to positions on a circle with larger or smaller radius. if this is still too confusing, search the web for examples of how people construct carbon nanotube coordinates from a sheet of graphene. its the same thing. axel. > > Thanks! > > -- > ********************************** > Amin Torabi > Ph.D. Candidate > Department of Chemistry > University of Western Ontario > ********************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohl...@gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum