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Design principles for metastable standing molecules

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Arefi, Hadi H., Corken, Daniel, Tautz, F. Stefan, Maurer, Reinhard J. and Wagner, Christian (2022) Design principles for metastable standing molecules. The Journal of Physical Chemistry C, 126 (15). pp. 6880-6891. doi:10.1021/acs.jpcc.2c01514 ISSN 1932-7455.

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Official URL: https://doi.org/10.1021/acs.jpcc.2c01514

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Abstract

Molecular nanofabrication with a scanning probe microscope (SPM) is a promising route toward the prototyping of metastable functional molecular structures and devices which do not form spontaneously. The aspect of mechanical stability is crucial for such structures, especially if they extend into the third dimension vertical to the surface. A prominent example is freestanding molecules fabricated on a metal which can function as field emitters or electric field sensors. Improving the stability of such molecular configurations is an optimization task involving many degrees of freedom and therefore best tackled by computational nanostructure design. Here, we use density functional theory to study 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) standing on the Ag(111) surface as well as on the tip of a scanning probe microscope. We cast our results into a simple set of design principles for such metastable structures, the validity of which we subsequently demonstrate in two computational case studies. Our work proves the capabilities of computational nanostructure design in the field of metastable molecular structures and offers the intuition needed to fabricate new devices without tedious trial and error.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
T Technology > TA Engineering (General). Civil engineering (General)
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre
SWORD Depositor: Library Publications Router
Library of Congress Subject Headings (LCSH): Scanning probe microscopy, Nanostructured materials -- Design and construction, Chemistry, Physical and theoretical
Journal or Publication Title: The Journal of Physical Chemistry C
Publisher: American Chemical Society (ACS)
ISSN: 1932-7455
Official Date: 21 April 2022
Dates:
DateEvent
21 April 2022Published
7 April 2022Available
21 March 2022Accepted
Volume: 126
Number: 15
Page Range: pp. 6880-6891
DOI: 10.1021/acs.jpcc.2c01514
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access (Creative Commons)
Date of first compliant deposit: 27 April 2022
Date of first compliant Open Access: 28 April 2022
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
ERC-StG 757634 “CM3”European Research Councilhttp://dx.doi.org/10.13039/501100000781
EP/L000202[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/ R029431[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
PhD studentship[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
MR/S016023/1UK Research and Innovationhttp://dx.doi.org/10.13039/100014013
Sonderforschungsbereich SFB 1083 Internal interfaces, project A12[DFG] Deutsche Forschungsgemeinschafthttp://dx.doi.org/10.13039/501100001659

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