All DFT calculations are performed using the CP2K/QUICKSTEP software package 19 in conjunction with a DZVP-MOLOPT basis set, as well as Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy functional and Geodecker-Teter-Hutter (GTH) pseudopotentials. The semi-empirical DFT-D3 24 method is used to correct for the long-range dispersion interactions. All calculations in this work are performed in vacuum.