algorithm for nanotubes computer generation with different configurations纳米管计算机算法生成具有不同配置.pdfVIP

Algorithms 2009, 2, 108-120; doi:10.3390/a2010108 OPEN ACCESS algorithms ISSN 1999-4893 /algorithms Article Algorithm for Nanotubes Computer Generation with Different Configurations M. Leonor Contreras 1,*, Eliseo Benítez 2, José Alvarez 2 and Roberto Rozas 1 1 Environmental Sciences Department, Faculty of Chemistry and Biology, University of Santiago de Chile, Usach, Avda. L. B. O’Higgins 3363, Santiago, Chile 2 Informatics Department, Faculty of Engineering, University of Santiago de Chile, Usach, Avda. Ecuador 3659, Santiago, Chile E-mails: eliseo.benitez@ (E.B.); jalvarez@diinf.usach.cl (J.A.); roberto.rozas@usach.cl (R.R.) * Author to whom correspondence should be addressed; E-Mail: leonor.contreras@usach.cl. Received: 28 November 2008; in revised form: 20 January 2009 / Accepted: 26 January 2009 / Published: 2 February 2009 Abstract: The algorithm here described concerns generation, visualization, and modification of molecular nanostructures of single-walled nanotubes (NTs) of particular configurations (armchair, zipper, multiple zipper, zigzag, or chiral) by means of a Graphical User Interface (GUI). NTs are made from a carbon graphene sheet created according to certain parameters defining required nanostructures. Generated NTs can easily be modified by replacing carbon atoms for nitrogen or boron, visualized and exported into a standard format useful as input to be analyzed and submitted to other appli