Nanoscale physics

Porosity evaluation of the series of metal organic frameworks MOF-74 within the Hartree potential.
Klysko Yu.V.1, Syrotyuk S.V.1 
1 Department of Semiconductor Electronics, Lviv Polytechnic National University, S. Bandera str., 12, Lviv 79013, Ukraine

MOF-74  is a group of porous coordination polymers made of divalent metals and 2,5-dihydroxy-benzene-1,4-dicarboxylate. The structure of the MOF is characterized by infinite M-O chains in hexagons vertices. These columns are connected by organic linkers creating 1d pores with a radius around 1.2 nm.
Hartree potential distribution have been obtained from the ground state calculations, performed within projector augmented wave (PAW) method [1], implemented in ABINIT code [2]. Isosurface of zero Hartree potential is considered as the absorbers surface. The obtained values of the surface area agree well with the experimental data.

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2.	X. Gonze et al. Recent developments in the ABINIT software package // Comput. Phys. Commun.-2016.-205.-P. 106–131.