Algorithm for Nanotubes Computer Generation with Different Configurations

doi:10.3390/a2010108

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Algorithms 2009, 2(1), 108-120; doi:10.3390/a2010108

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

* Author to whom correspondence should be addressed.

Received: 28 November 2008; in revised form: 20 January 2009 / Accepted: 26 January 2009 / Published: 2 February 2009

(This article belongs to the Special Issue Algorithms and Molecular Sciences)

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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 applications in order to get optimized geometries and to carry out further calculations of molecular and electronic properties.

Keywords: Nanotube graphical user interface; Zipper nanotube computer generation; Standard nanotube file format; Multiple zipper nanotubes; Modified nanotubes; Zigzag nanotubes; Armchair nanotubes; Chiral nanotubes; Object oriented algorithms; Java applications.

Supplementary Files

Supplementary File 1:
MCAD Installation (PDF, 118 KB)
Supplementary File 2:
mcad.zip (ZIP, 178 KB)

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Cite This Article

MDPI and ACS Style

Contreras, M.L.; Benítez, E.; Alvarez, J.; Rozas, R. Algorithm for Nanotubes Computer Generation with Different Configurations. Algorithms 2009, 2, 108-120.

AMA Style

Contreras M.L., Benítez E., Alvarez J., Rozas R. Algorithm for Nanotubes Computer Generation with Different Configurations. Algorithms. 2009; 2(1):108-120.

Chicago/Turabian Style

Contreras, M. Leonor; Benítez, Eliseo; Alvarez, José; Rozas, Roberto. 2009. "Algorithm for Nanotubes Computer Generation with Different Configurations." Algorithms 2, no. 1: 108-120.

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