Reconstruction of Molecular Orbital Densities from Photoemission Data

被引:270
作者
Puschnig, Peter [1 ]
Berkebile, Stephen [2 ]
Fleming, Alexander J. [2 ]
Koller, Georg [2 ]
Emtsev, Konstantin [3 ]
Seyller, Thomas [3 ]
Riley, John D. [4 ]
Ambrosch-Draxl, Claudia [1 ]
Netzer, Falko P. [2 ]
Ramsey, Michael G. [2 ]
机构
[1] Univ Leoben, Chair Atomist Modelling & Design Mat, A-8700 Leoben, Austria
[2] Karl Franzens Univ Graz, Inst Phys, A-8010 Graz, Austria
[3] Univ Erlangen Nurnberg, Lehrstuhl Tech Phys, D-91058 Erlangen, Germany
[4] La Trobe Univ, Dept Phys, Bundoora, Vic 3086, Australia
关键词
ANGLE-RESOLVED PHOTOEMISSION; PHOTOELECTRON-SPECTROSCOPY; ANGULAR-DISTRIBUTIONS; LEAD PHTHALOCYANINE; ORIENTED FILMS; THIN-FILMS; SURFACE; ORIENTATION; APPROXIMATION; SEXIPHENYL;
D O I
10.1126/science.1176105
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Photoemission spectroscopy is commonly applied to study the band structure of solids by measuring the kinetic energy versus angular distribution of the photoemitted electrons. Here, we apply this experimental technique to characterize discrete orbitals of large pi-conjugated molecules. By measuring the photoemission intensity from a constant initial-state energy over a hemispherical region, we generate reciprocal space maps of the emitting orbital density. We demonstrate that the real-space electron distribution of molecular orbitals in both a crystalline pentacene film and a chemisorbed p-sexiphenyl monolayer can be obtained from a simple Fourier transform of the measurement data. The results are in good agreement with density functional calculations.
引用
收藏
页码:702 / 706
页数:5
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