On the Domain Structure of Spin Density on Hexagulene Polyaromatic Hydrocarbon Clusters
The hexagulene polyaromatic hydrocarbons clusters C96H24, C150H30, C216H36, C294H42, C384H48, C486H54 are quantum chemically simulated in spin-symmetry broken states with spin projection Sz = 0, 1, . . . , 7. The data obtained shows that formation of domains of spin activity is observed in non-zero Sz states upon growth of the hexagulene size.
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Document Type: Research Article
Publication date: 2010-06-01
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