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- W2300432846 abstract "A method for quickly calculating the Hückel molecular orbital eigenvalues and other properties of two series of open-ended single-walled nanotubes is given. Circumscribing generates series of related nanotubes and mirror-plane fragmentation and embedding of larger molecular graphs gives smaller subgraphs resulting in substantial simplification of eigenvalue calculations. Molecular graphs with greater than two-fold symmetry are at least doubly degenerate in about two-thirds of their Hückel molecular orbital eigenvalues and that the right-hand mirror-plane subgraphs only contains one set of these doubly degenerate eigenvalues. Recursion equations derived for the (5,0) nanotube series allow one to obtain eigensolutions for indefinitely large members." @default.
- W2300432846 created "2016-06-24" @default.
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- W2300432846 date "2016-03-01" @default.
- W2300432846 modified "2023-09-26" @default.
- W2300432846 title "Facile calculation of Hückel molecular orbital eigenvalues of short (n,0) nanotubes" @default.
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- W2300432846 doi "https://doi.org/10.1016/j.cplett.2016.01.055" @default.
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