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@ARTICLE{Pudza:585956,
      author       = {Pudza, Inga and Bocharov, Dmitry and Anspoks, Andris and
                      Krack, Matthias and Kalinko, Aleksandr and Welter, Edmund
                      and Kuzmin, Aleksejs},
      title        = {{U}nraveling the interlayer and intralayer coupling in
                      two-dimensional layered {M}o{S} 2 by {X}-ray absorption
                      spectroscopy and ab initio molecular dynamics simulations},
      journal      = {Materials today / Communications},
      volume       = {35},
      issn         = {2352-4928},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PUBDB-2023-03697, arXiv:2306.01478},
      pages        = {106359},
      year         = {2023},
      abstract     = {Understanding interlayer and intralayer coupling in
                      two-dimensional layered materials (2DLMs) has fundamental
                      and technological importance for their large-scale
                      production, engineering heterostructures, and development of
                      flexible and transparent electronics. At the same time, the
                      quantification of weak interlayer interactions in 2DMLs is a
                      challenging task, especially, from the experimental point of
                      view. Herein, we demonstrate that the use of X-ray
                      absorption spectroscopy in combination with reverse Monte
                      Carlo (RMC) and ab initio molecular dynamics (AIMD)
                      simulations can provide useful information on both
                      interlayer and intralayer coupling in 2DLM 2H-MoS$_2$. The
                      analysis of the low-temperature (10–300 K) Mo K-edge
                      extended X-ray absorption fine structure (EXAFS) using RMC
                      simulations allows for obtaining information on the
                      means-squared relative displacements for nearest and distant
                      Mo–S and Mo–Mo atom pairs. This information allowed us
                      further to determine the strength of the interlayer and
                      intralayer interactions in terms of the characteristic
                      Einstein frequencies and the effective force constants for
                      the nearest ten coordination shells around molybdenum. The
                      studied temperature range was extended up to 1200 K
                      employing AIMD simulations which were validated at 300 K
                      using the EXAFS data. Both RMC and AIMD results provide
                      evidence of the reduction of correlation in thermal motion
                      between distant atoms and suggest strong anisotropy of atom
                      thermal vibrations within the plane of the layers and in the
                      orthogonal direction.},
      cin          = {DOOR ; HAS-User / FS-PET-S},
      ddc          = {620},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PET-S-20190712},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3) /
                      FS-Proposal: I-20170739 EC (I-20170739-EC) / CALIPSOplus -
                      Convenient Access to Light Sources Open to Innovation,
                      Science and to the World (730872)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3 /
                      G:(DE-H253)I-20170739-EC / G:(EU-Grant)730872},
      experiment   = {EXP:(DE-H253)P-P65-20150101},
      typ          = {PUB:(DE-HGF)16},
      eprint       = {2306.01478},
      howpublished = {arXiv:2306.01478},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2306.01478;\%\%$},
      UT           = {WOS:001042322600001},
      doi          = {10.1016/j.mtcomm.2023.106359},
      url          = {https://bib-pubdb1.desy.de/record/585956},
}