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Title: Equilibrium configurations for carbon nano-stacked cups
Authors: Duangkamon Baowan
Barry J. Cox
James M. Hill
Mahidol University
South Carolina Commission on Higher Education
University of Wollongong
Keywords: Chemistry;Engineering;Materials Science;Mathematics;Physics and Astronomy
Issue Date: 1-Apr-2011
Citation: Journal of Computational and Theoretical Nanoscience. Vol.8, No.4 (2011), 616-623
Abstract: Nano-stacked cups comprise truncated nanocones such that the cone vertices have been shortened, and they can be found as the core in nanofibers. The stacked cups are candidates for many novel nanoelectronic applications due to the high curvature of the truncated cone vertices which generate a large exposed and reactive area. From experiments, the cup angles measured from the fiber axis vary from 10° to 80°, and sometimes they can be observed as a nested set of cups. In this paper, we investigate the molecular interaction energy between two carbon stacked cups utilizing the Lennard-Jones potential function and the continuous approximation. The equilibrium position (spacing) between two cups in the axial direction is obtained by minimizing the total molecular energy of the system using s numerical calculation. Further, analytical expressions are presented in terms of hypergeometric functions which may be rapidly evaluated. Numerical results indicate good overall agreement with known experimental structures. Copyright © 2011 American Scientific Publishers.
ISSN: 15461955
Appears in Collections:Scopus 2011-2015

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