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. 2017 Jul 26;3(7):e1700939. doi: 10.1126/sciadv.1700939

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Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

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Fig. 4 — (A) Structure and molecular orbitals for the isolated acrolein molecule. (B) Structure of acrolein adsorbed on the Pd(111) surface. (C) MODOS projected on the free acrolein HOMO−1, HOMO, and LUMO orbitals for the adsorption system. The zero of energy corresponds to the Fermi level. (D) Side view of the electron density difference upon acrolein adsorption on Pd(111) at its equilibrium adsorption structure, using the value of the isosurface 0.04 Å⁻³. Cyan and purple indicate electron depletion and accumulation, respectively. The computed projected occupation of selected molecular orbitals near the Fermi level is also shown in this plot.