Anisotropic Mo2-phthalocyanine sheet: a new member of the organometallic family

J Phys Chem A. 2014 Jan 9;118(1):304-7. doi: 10.1021/jp4109255. Epub 2013 Dec 23.

Abstract

Metal-organic porous sheets, due to their unique atomic configurations and properties, represent a class of materials beyond graphene and BN monolayers. The Mo2-phthalocyanine-based sheet (Mo2Pc) is a new member of this porous organometallic family. Using density functional theory with hybrid functional for exchange-correlation potential, we show that this dimer-based material, unlike conventional organic monolayers that contain isolated metal atoms, possesses unique mechanical, magnetic, electronic, and optical properties due to inherent anisotropy in the structure. Furthermore, it is a semiconductor with a direct band gap of 0.93 eV and is antiferromagnetic with each Mo site carrying a magnetic moment of 0.88 μB. The strong anisotropy in elasticity and infrared light absorption is likely to open new doors for potential applications.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Anisotropy
  • Indoles / chemistry*
  • Isoindoles
  • Molybdenum / chemistry*
  • Organometallic Compounds / chemistry*
  • Porosity
  • Quantum Theory
  • Surface Properties

Substances

  • Indoles
  • Isoindoles
  • Organometallic Compounds
  • Molybdenum
  • phthalocyanine