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Lattice Theory of \hbox {C}_{36} : A Carbon Ellipsoidal Cell

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1 Author(s)
M. Zang ; Army High Performance Comput. Res. Center

An ellipsoidal differential lattice structure is developed for studies of the structures, energy bands, and electronic characteristics of C36. Constraint numbers are introduced into the wavenumbers of krho in the longitudinal direction of the prolate ellipsoidal lattice. Under these constraints, the structure of the C36 molecule is demonstrated to be an ellipsoidal cell, where the lengths of major and minor axes are the intermolecular spacing and diameter of C36. This approach also indicates that the intermolecular interactions of two C36 molecules are the interactions of the valence electrons in 2pz state which is perpendicular to the surface of the ellipsoid. The C36 molecules join together at the endpoint of the major axis through interactions of the covalence electrons in the intermolecular region, where the electrons are transferred from one C36 molecule to the other. The ellipsoidal structures of C36 are isoenergetic and semiconducting. Also, some isomers of C36 can be narrow semiconducting. Predictions of this theory agree well with the results of the simulations and published measurements, paving the way for the design of practical nanodevices

Published in:

IEEE Transactions on Nanotechnology  (Volume:5 ,  Issue: 5 )