Graphyne: Optical Excitations and Charge Distributions

Kurt V. Mikkelsen,

E-mail: kmi@chem.ku.dk

Andreas Ø. Madsen, Sophia V. K. Mikkelsen, and Kurt V. Mikkelsen

Department of Chemistry, University of Copenhagen, Copenhagen, DK-2100, Denmark

Kurt V. Mikkelsen, Graphyne: Optical Excitations and Charge Distributions(2023)Journal of Computational Chemistry & Molecular Modeling 6(1)Kurt V. Mikkelsen, Graphyne: Optical Excitations and Charge Distributions (2023) Journal of Computational Chemistry & Molecular Modeling 6(1) p:663-676

Graphyne is the new wonder material and the optical transitions and charge distributions of different graphyne fragmewnts are investigated using density functional theory calculations.

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