Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.chemphys.2011.04.013 (literal)

Alternative label

• Malloci, G (Malloci, G.)1,2; Cappellini, G (Cappellini, G.)1,2,3; Mulas, G (Mulas, G.)3; Mattoni, A (Mattoni, A.)1,2 (2011)
  Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study
  in Chemical physics (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Malloci, G (Malloci, G.)1,2; Cappellini, G (Cappellini, G.)1,2,3; Mulas, G (Mulas, G.)3; Mattoni, A (Mattoni, A.)1,2 (literal)

Rivista

• Chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• 1. Univ Cagliari, CNR IOM, I-09042 Monserrato, CA, Italy 2. Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, CA, Italy 3. INAF, Osservatorio Astron, Cagliari Astrochem Grp, I-09012 Capoterra, CA, Italy (literal)

Titolo

• Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study (literal)

Abstract

• Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies and (iv) electronic absorption spectra of neutral and +/- 1 charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes. (C) 2011 Elsevier B.V. All rights reserved. (literal)

Prodotto di

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Autore CNR

• Giuliano Malloci (Persona)
• ALESSANDRO MATTONI (Unità di personale interno)
• GIANCARLO CAPPELLINI (Unità di personale esterno)

Incoming links:

Autore CNR di

• ALESSANDRO MATTONI (Unità di personale interno)
• Giuliano Malloci (Persona)
• GIANCARLO CAPPELLINI (Unità di personale esterno)

Prodotto

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Chemical physics (Rivista)