Electronic correlations revealed by hybrid functional and GW calculations in the anti-aromatic biphenylene molecule

• The biphenylene molecule is an interesting new candidate as a building block for advanced 2D materials. In this study, the molecular properties of biphenylene, like ionization potential and electron affinity, as well as the HOMO-LUMO gap were computed with the GW approach and with hybrid functional Density Functional Theory. B3LYP, HSE and HSE06 were compared as well as with the OT-RSH approach. The electronic structure of the valence states obtained by GW calculations and hybrid functionals was compared to experimental valence photoelectron spectroscopy data.

Ämnesord

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

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