First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks

Bohayra Mortazavi, Masoud Shahrokhi, Meysam Makaremi, Gianaurelio Cuniberti, Timon Rabczuk

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)


Hexaaminobenzene (HAB)-derived two-dimensional metal−organic frameworks (MOFs) (Nature Energy 3(2018), 30–36) have most recently gained remarkable attentions as a novel class of two-dimensional (2D) materials, with outstanding performances for advanced energy storage systems. In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to explore the mechanical, thermal stability and electronic properties of single-layer Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-HAB MOFs. Theoretical results reveal that Co-, Cr-, Fe-, Mn-, Ni-, Pd- and Rh-HAB nanosheets exhibit linear elasticity with considerable tensile strengths. Ab-initio molecular dynamics results confirm the high thermal stability of all studied nanomembranes. Co- and Fe-HAB monolayers show metallic behavior with low spin-polarization at the Fermi level. Single-layer Ag-, Cu-, Cr-, and Mn-HAB however yield perfect half-metallic behaviors, thus can be promising candidates for the spintronics. In contrast, Ni-, Pd- and Rh-HAB monolayers exhibit nonmagnetic metallic behavior. The insights provided by this investigation confirm the stability and highlight the outstanding physics of transition metal-HAB nanosheets, which are not only highly attractive for the energy storage systems, but may also serve for other advanced applications, like spintronics.

Original languageEnglish
Pages (from-to)336-342
Number of pages7
JournalMaterials Today Energy
Publication statusPublished - 2018 Dec

Bibliographical note

Funding Information:
B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ).

Publisher Copyright:
© 2018 Elsevier Ltd


  • 2D materials
  • Energy storage
  • First-principles
  • MOFs

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Materials Science (miscellaneous)
  • Nuclear Energy and Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology


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