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Stability of Conjugated Carbon Nanocones
Authors:Email author" target="_blank">H?Heiberg-AndersenEmail author  A?T?Skjeltorp
Institution:(1) Physics Department, Institute for Energy Technology, N-2027 Kjeller, Norway;(2) Physics Department, Institute for Energy Technology, N-2027 Kjeller, Norway;(3) Department of Physics, University of Oslo, Blindern, N-0316 Oslo, Norway
Abstract:We use interlacing techniques to prove that carbon nanocones who have a Fries Kekulé structure have closed Hückel shells, and that this result can be extended to all conjugated cones where each edge belongs to a hexagonal face and the configuration of the non-hexagonal faces are consistent with a Fries Kekulé structure. Cones with Fries Kekulé structure or substructure are topical—not only from a valence bond theoretical point of view—since a previous ab initioanalysis favored cones where the pentagons at the tip are configured as in a Fries Kekulé structure. The question of interdependence will therefore be addressed.
Keywords:interlacing  leapfrog algorithm for hydrocarbons  Fries Kekulé structure  carbon nanocones  Hükel spectrum  adjacency matrix  induced subgraphs
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