期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 111, 期 2, 页码 605-610出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1315716110
关键词
photoemission spectroscopy; surface science; organic molecules; density functional theory
资金
- Austrian Science Fund [P21330-N20, P23190-N16]
- Austrian Science Fund (FWF) [P23190, P21330] Funding Source: Austrian Science Fund (FWF)
- Austrian Science Fund (FWF) [P 23190, P 21330] Funding Source: researchfish
The basis for a quantum-mechanical description of matter is electron wave functions. For atoms and molecules, their spatial distributions and phases are known as orbitals. Although orbitals are very powerful concepts, experimentally only the electron densities and -energy levels are directly observable. Regardless whether orbitals are observed in real space with scanning probe experiments, or in reciprocal space by photoemission, the phase information of the orbital is lost. Here, we show that the experimental momentum maps of angle-resolved photoemission from molecular orbitals can be transformed to real-space orbitals via an iterative procedure which also retrieves the lost phase information. This is demonstrated with images obtained of a number of orbitals of the molecules pentacene (C22H14) and perylene-3,4,9,10-tetracarboxylic dianhydride (C24H8O6), adsorbed on silver, which are in excellent agreement with ab initio calculations. The procedure requires no a priori knowledge of the orbitals and is shown to be simple and robust.
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