Valence electronic structure of the indene molecule: Experiment vs. GW calculations

P Umari; C Castellarin Cudia; V Feyer; G Di Santo; Patrizia Borghetti; Luigi Ermenegildo Sangaletti; G Stenuit; A. Goldoni

doi:10.1002/pssb.201046169

Valence electronic structure of the indene molecule: Experiment vs. GW calculations

P Umari
, C Castellarin Cudia
, V Feyer
, G Di Santo
, Patrizia Borghetti
, Luigi Ermenegildo Sangaletti
, G Stenuit
, A. Goldoni

Sincrotrone Trieste

Risultato della ricerca: Contributo in rivista › Articolo › peer review

7 Citazioni (Scopus)

Abstract

We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the\r\nphotoemission spectrum the calculated molecular orbitals

Lingua originale	Inglese
pagine (da-a)	960-963
Numero di pagine	4
Rivista	Physica Status Solidi (B): Basic Research
Volume	248
Numero di pubblicazione	4
DOI	https://doi.org/10.1002/pssb.201046169
Stato di pubblicazione	Pubblicato - 2011

Keywords

GW approach
density functional theory
indene
photoemission spectroscopy

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10.1002/pssb.201046169

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abstract = "We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the\textbackslash{}r\textbackslash{}nphotoemission spectrum the calculated molecular orbitals",

keywords = "GW approach, density functional theory, indene, photoemission spectroscopy, GW approach, density functional theory, indene, photoemission spectroscopy",

author = "P Umari and \{Castellarin Cudia\}, C and V Feyer and \{Di Santo\}, G and Patrizia Borghetti and Sangaletti, \{Luigi Ermenegildo\} and G Stenuit and A. Goldoni",

year = "2011",

doi = "10.1002/pssb.201046169",

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T1 - Valence electronic structure of the indene molecule: Experiment vs. GW calculations

AU - Umari, P

AU - Castellarin Cudia, C

AU - Feyer, V

AU - Di Santo, G

AU - Borghetti, Patrizia

AU - Sangaletti, Luigi Ermenegildo

AU - Stenuit, G

AU - Goldoni, A.

PY - 2011

Y1 - 2011

N2 - We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the\r\nphotoemission spectrum the calculated molecular orbitals

AB - We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the\r\nphotoemission spectrum the calculated molecular orbitals

KW - GW approach

KW - density functional theory

KW - indene

KW - photoemission spectroscopy

KW - GW approach

KW - density functional theory

KW - indene

KW - photoemission spectroscopy

UR - https://publicatt.unicatt.it/handle/10807/10476

U2 - 10.1002/pssb.201046169

DO - 10.1002/pssb.201046169

M3 - Article

SN - 0370-1972

VL - 248

SP - 960

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JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 4

ER -

Valence electronic structure of the indene molecule: Experiment vs. GW calculations

Abstract

Keywords

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