Seminars Archive

Complementary computational and experimental approach for the investigation of structural and electronic properties of organic molecules and graphene

Abstract
In this talk I report experimental electronic structures investigations of different organic molecules and graphene carefully compared with first-principles theoretical calculations. AlQ3 and ErQ3, molecules applied for organic light emitting devices, have been studied using photoemission spectroscopy and DFT calculation with hybrid functional[1,2].The excellent agreement between theory and experiment allows to disentangle the role played by the central metal ion (Al and Er) in the molecular electronic structure [2]. A similar combined theoretical and experimental approach has been used in the study of croconic acid, an hydrogen bonded organic compound. By the comparison of the electronic structure between the gas and condensed phase electronic structures, fingerprints of the hydrogen bonding have been undoubtedly singled out in the photoemission spectra [3,4]. Finally, it is reported a study of the graphene formation after Lithium intercalation through the 6H-SiC(0001) (6√3x6√3)R30° reconstructed surface. The comparison of ARPES spectra with first-principles DFT predictions allows to clarify the absorption sites of Lithium on top of the SiC surface. [1] F. Bisti et al., Phys. Rev. B, 84, (2011) 195112 [2] F. Bisti et al., J. Phys. Chem. A, 116, (2012) 11548 [3] F. Bisti et al., J. Chem. Phys., 134, (2011) 174505 [4] F. Bisti et al., J. Chem. Phys., 138, (2013) 014308