Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene:: Experiment and theory -: art. no. 124305

被引:83
作者
Alagia, M
Baldacchini, C
Betti, MG
Bussolotti, F
Carravetta, V
Ekström, U
Mariani, C
Stranges, S
机构
[1] CNR, ISMN, Sez Roma 1, I-00185 Rome, Italy
[2] INFM, Lab TASC, I-34012 Basovizza, Trieste, Italy
[3] Univ Roma La Sapienza, Ist Nazl Fis Mat, Dipartimento Fis, I-00185 Rome, Italy
[4] INFM, SOFT, Dipartimento Fis, I-00185 Rome, Italy
[5] Univ Modena, Dipartimento Fis, I-41100 Modena, Italy
[6] INFM, Natl Ctr NanoStruct & Biosyst Surfaces, I-41001 Modena, Italy
[7] CNR, IPCF, I-56124 Pisa, Italy
[8] Linkoping Univ, IFM, S-58183 Linkoping, Sweden
[9] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy
关键词
D O I
10.1063/1.1864852
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The C K-edge photoabsorption and 1s core-level photoemission of pentacene (C22H14) free molecules are experimentally measured, and calculated by self-consistent-field and static-exchange approximation ab initio methods. Six nonequivalent C atoms present in the molecule contribute to the C 1s photoemission spectrum. The complex near-edge structures of the carbon K-edge absorption spectrum present two main groups of discrete transitions between 283 and 288 eV photon energy, due to absorption to pi(*) virtual orbitals, and broader structures at higher energy, involving sigma(*) virtual orbitals. The sharp absorption structures to the pi(*) empty orbitals lay well below the thresholds for the C 1s ionizations, caused by strong excitonic and localization effects. We can definitely explain the C K-edge absorption spectrum as due to both final (virtual) and initial (core) orbital effects, mainly involving excitations to the two lowest-unoccupied molecular orbitals of pi(*) symmetry, from the six chemically shifted C 1s core orbitals.
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页数:6
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