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@ARTICLE{Arefi:907588,
      author       = {Arefi, Hadi H. and Corken, Daniel and Tautz, F. Stefan and
                      Maurer, Reinhard J. and Wagner, Christian},
      title        = {{D}esign {P}rinciples for {M}etastable {S}tanding
                      {M}olecules},
      journal      = {The journal of physical chemistry / C},
      volume       = {126},
      number       = {15},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2022-02095},
      pages        = {6880 - 6891},
      year         = {2022},
      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.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5213},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35493697},
      UT           = {WOS:000793809600038},
      doi          = {10.1021/acs.jpcc.2c01514},
      url          = {https://juser.fz-juelich.de/record/907588},
}