Two-dimensional bimetal-embedded expanded phthalocyanine monolayers: a class of multifunctional materials with fascinating properties

Understand

The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-organic materials with a series of favorable functional properties by means of systematic first-principle calculations and molecular dynamics simulations.

• The strong coordination between metal and EPc substrate accounts for the excellent structural stability.
• Chemical bonding analysis has demonstrated the absence of TM-TM bonding.
• Each metal center is isolated, but connected to the organic framework by four 2c-2e TM-N {\sigma}-bonds to form an extended 2D network.