Imaging the wave functions of adsorbed molecules

Proceedings of the National Academy of Sciences of the United States of America
Daniel LüftnerPeter Puschnig

Abstract

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.

References

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Citations

Oct 7, 2014·Journal of Electron Spectroscopy and Related Phenomena·Daniel LüftnerPeter Puschnig
Apr 27, 2016·Journal of the American Chemical Society·Guillaume VasseurJ Enrique Ortega
Dec 10, 2016·The Journal of Physical Chemistry Letters·P PuschnigF S Tautz
May 16, 2018·Physical Chemistry Chemical Physics : PCCP·Takao TsunedaPratim Kumar Chattaraj
Jan 8, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Janina FelterChristian Kumpf
Aug 24, 2020·The Journal of Chemical Physics·J V Ortiz
May 28, 2019·Chemical Science·Marc H GarnerGemma C Solomon
Jul 20, 2019·Nature Communications·Xiaosheng YangF Stefan Tautz
Oct 22, 2018·The Journal of Chemical Physics·Matteo BarboriniStefano Corni
Nov 22, 2019·Nature Communications·Pavel KliuievLuca Castiglioni
Oct 3, 2019·The Review of Scientific Instruments·Hiroyuki YamaneNobuhiro Kosugi
Feb 20, 2021·Science·R WallauerU Höfer
Apr 4, 2021·The Journal of Chemical Physics·Carlos Mejuto-ZaeraVojtěch Vlček
Oct 2, 2019·The Journal of Physical Chemistry Letters·Xiaosheng YangSerguei Soubatch
Jun 18, 2017·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Christian UdhardtTorsten Fritz
Apr 7, 2018·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Bernd KollmannPeter Puschnig
Nov 5, 2021·Nature·J B CostelloM S Sherwin

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