Dear all, I am focusing on simulation of (1 0 1) surface of Anatase TiO2. I have derived the orthogonal vectors for this surface as : a' = c-a, b' = b, c' = 4c + 25 a (a, b, c are related to the conventional unit cell) However, I am not sure about my procedure, since it leads to the volume 29 times of the conventional bulk structure. which it means that I have to consider 29*12 atoms for constructing. I will appreciate it if you would help me about the atomic position and normal vectors in this surface.
Thanks in advance. Yours, Mohaddeseh --------------------------------------------------------- Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120301/f28d7001/attachment.htm
