Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications | Zendy

Kathariilson | Zendy; John Åhlund | Zendy; Masumeh-Nina Shariati | Zendy; J. Schiessling | Zendy; P. Palmgren | Zendy; Barbara Brena | Zendy; Emmanuelle Göthelid | Zendy; Franz Hennies | Zendy; Y. Huismans | Zendy; Fabrizio Evangelista | Zendy; Petra Rudolf | Zendy; M. Göthelid | Zendy; N. Mårtensson | Zendy; Carla Puglia | Zendy

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Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications

Author(s) -

Kathariilson,

John Åhlund,

Masumeh-Nina Shariati,

J. Schiessling,

P. Palmgren,

Barbara Brena,

Emmanuelle Göthelid,

Franz Hennies,

Y. Huismans,

Fabrizio Evangelista,

Petra Rudolf,

M. Göthelid,

N. Mårtensson,

Carla Puglia

Publication year - 2012

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4738755

Subject(s) - x ray photoelectron spectroscopy , chemistry , intercalation (chemistry) , alkali metal , valence (chemistry) , x ray absorption spectroscopy , absorption spectroscopy , density functional theory , molecule , spectroscopy , charge density , electronic structure , homo/lumo , crystallography , inorganic chemistry , computational chemistry , nuclear magnetic resonance , physics , organic chemistry , quantum mechanics

X-ray spectroscopy studies of potassium intercalated metal-free phthalocyanine multilayers adsorbed on Al(110) have been undertaken. Photoelectron spectroscopy measurements show the presence of several charge states of the molecules upon K intercalation, due to a charge transfer from the alkali. In addition, the comparison of valence band photoemission spectra with the density functional theory calculations of the density of states of the H2Pc− anion indicates a filling of the formerly lowest unoccupied molecular orbital by charge transfer from the alkali. This is further confirmed by x-ray absorption spectroscopy (XAS) studies, which show a decreased density of unoccupied states. XAS measurements in different experimental geometries reveal that the molecules in the pristine film are standing upright on the surface or are only slightly tilted away from the surface normal but upon K intercalation, the molecular orientation is changed in that the tilt angle of the molecules increases

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