Semiconductors

, Volume 52, Issue 5, pp 597–599 | Cite as

Geometry Optimization and Charge Density Distribution of Single Layer of ZN-Based Metal-Organic Framework

  • N. Y. Senkevich
  • I. I. Vrubel
  • R. G. Polozkov
  • I. A. Shelykh
XXV International Symposium “Nanostructures: Physics and Technology”, Saint Petersburg, Russia, June 26–30, 2017. Nanostructure Characterization

Abstract

The set of theoretical approaches were used to obtain the optimized geometries, electronic structure and charge density of single layer of metal-organic framework based on Zn [Zn2(TBAP y )(H2O)2 · 3.5DEF] n (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Ground state properties were researched using density functional theory with BLYP and PBE exchange-correlation functionals. The influence of the type of these approaches on the spatial structure and charge density was discussed.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    L.-M. Yang, P. Vajeeston, P. Ravindran, H. Fjellvag, and M. Tilset, Inorg. Chem. B 49, 10283 (2010).CrossRefGoogle Scholar
  2. 2.
    V. Vinogradov et al., Chem. Commun. B 51, 17764 (2015).CrossRefGoogle Scholar
  3. 3.
    V. A. Milichko, S. V. Makarov, A. V. Yulin, A. V. Vinogradov, A. A. Krasilin, E. Ushakova, V. P. Dzyuba, E. Hey-Hawkins, E. A. Pidko, and P. A. Belov, Adv. Mater. B 29, 1606034 (2017).CrossRefGoogle Scholar
  4. 4.
    J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. B 77, 3865 (1996).ADSCrossRefGoogle Scholar
  5. 5.
    A. Becke, J. Chem. Phys. 98, 5648 (1993).ADSCrossRefGoogle Scholar
  6. 6.
    J. J. P. Stewart, MOPAC2016 (Stewart Comput. Chem., Colorado Springs, CO, 2016). http://OpenMOPAC.net.Google Scholar
  7. 7.
    P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).ADSMathSciNetCrossRefGoogle Scholar
  8. 8.
    P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009).Google Scholar
  9. 9.
    M. Ji, X. Lan, Z. Han, C. Hao, and J. Qiu, Inorg. Chem. 51, 12389 (2012).CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • N. Y. Senkevich
    • 1
  • I. I. Vrubel
    • 1
  • R. G. Polozkov
    • 1
  • I. A. Shelykh
    • 1
    • 2
  1. 1.St. Petersburg National Research University of Information Technologies, Mechanics and OpticsSt. PetersburgRussia
  2. 2.Science InstituteUniversity of IcelandReykjavikIceland

Personalised recommendations