Single-Layer [Cu2Br(IN)2]n Coordination Polymer (CP): Electronic and Magnetic Properties, and Implication for Molecular Sensors

Inspired by the recent breakthrough in synthesizing the two-dimensional (2D) [Cu2Br(IN)(2)](n) (IN = isonicotinato) single-layer coordination polymer (CP) (Chem. Commun. 2010, 46, 3262), we systematically investigated the structural, electronic, and magnetic properties of this periodic monolayer [Cu2Br(IN)(2)](n) CP, as well as its possible application as molecular sensors by means of density functional theory computations. The pristine monolayer [Cu2Br(IN)(2)](n) CP is ground-state antiferromagnetic with a band gap of 0.47 eV. Among various gas molecules (H-2, O-2, CO, CO2, NO, NO2, N-2, and NH3), NO and NO2 have strong interactions with the metal centers and can effectively modify the electronic structure of this monolayer [Cu2Br(IN)(2)](n) CP, suggesting the feasibility of designing 2D CP-based molecular sensors to detect NO and NO2 molecules.