Journal Article

FZJ-2017-07882

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Imaging Individual Molecular-Like Orbitals of a Non-Planar Naphthalene Diimide on Pt(111): A Combined STM and DFT Study

Ebeling, R.FZJ* ; Tsukamoto, S.FZJ* ; Dirksen, E. ; Caciuc, V.FZJ* ; Müller, T. J. J. ; Atodiresei, N. (Corresponding author)FZJ* ; Karthäuser, S. (Corresponding author)FZJ*

2017
Soc. Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/16281  doi:10.1021/acs.jpcc.7b09911

Abstract: Functionalized naphthalene diimides (NDIs) are attractive candidates as small molecule acceptors for various molecular electronic applications due to their reversible two-step one-electron reductions at relatively low potentials. Here, we utilize low-temperature scanning tunneling microscopy (STM) to study the spatial extent and the electronic structure of 2,7-dibenzyl 1,4,5,8-naphthalenetetracarboxylic diimide (BNTCDI) adsorbed on the Pt(111) surface. We succeeded to map in real space the electronic structure of this three-dimensional (3D) molecule with orbital resolution, and thus were able to image an in-plane π-nodal plane located at the benzyl side arms. Furthermore, on the basis of the comparison of voltage dependent STM images and ab initio density functional theory simulations, we are able to explain the STM features of BNTCDI in terms of a convolution between its 3D shape and electronic structure. Importantly, for this weakly coupled molecule on the Pt(111) substrate, the intramolecular N···H–C hydrogen bonds (i) stabilize the protruding π-systems of the benzyl groups perpendicular to the flat NDI core and (ii) open an effective transport path around Fermi energy.

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Contributing Institute(s):

1. Elektronische Materialien (PGI-7)
2. Quanten-Theorie der Materialien (IAS-1)
3. Quanten-Theorie der Materialien (PGI-1)
4. JARA-FIT (JARA-FIT)
5. JARA - HPC (JARA-HPC)

Research Program(s):

1. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

Appears in the scientific report 2017

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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