Valence and core photoemission in M@C<sub>60</sub>(M = Be, Mg, Ca)
Mauro StenerAuthor to whom any correspondence#N#should be addressedG. FronzoniDipartimento di Scienze Chimiche, Università di Trieste, Via L Giorgieri 1, I-34127 Trieste, ItalyDaniele ToffoliDipartimento di Scienze Chimiche, Università di Trieste, Via L Giorgieri 1, I-34127 Trieste, ItalyPaula E. ColavitaDipartimento di Scienze Chimiche, Università di Trieste, Via L Giorgieri 1, I-34127 Trieste, ItalySandra FurlanDipartimento di Scienze Chimiche, Università di Trieste, Via L Giorgieri 1, I-34127 Trieste, ItalyPiero DeclevaDipartimento di Scienze Chimiche, Università di Trieste, Via L Giorgieri 1, I-34127 Trieste, Italy
2002en
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Annotatsiya
The B-spline density functional method for the electronic continuum is employed to calculate the cross section and the asymmetry parameter profiles of valence and core photoionization in M@C60 (M = Be, Mg and Ca). For the valence photoionization significant differences are identified through the series and oscillations similar to those observed in the HOMO/HOMO-1 ratio in C60 have been calculated for Ca@C60. Core M 1s and Ca 2p ionizations are studied with the help of the `dipole prepared' continuum orbitals, which allows the identification of the leading mechanisms which give rise to the characteristic sharp and intense shape resonances, typical of these compounds.
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