Application of atomic-orbital projections to the study of the electronic properties of metal-organic frameworks

ORAL

Abstract

Metal-organic frameworks (MOF) are a new class of artificial crystalline materials. Because of their flexibility for synthesis and instrinsic ultrahigh surface area and porosity, MOFs show superior performance in gas storage, catalysis, and sensing applications. We use an efficient projection of plane-wave wavefunctions onto atomic orbitals for studying the electronic properties of these intriguing materials. The present scheme harnesses the robust periodic algorithms and systematic convergence of the plane-wave method for an atomistic electronic (Landauer conductance) and chemical (charge transfer, bond and atomic charge) analysis that provides guidelines for the design of MOF electronic materials.

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Authors

  • Luis Agapito

    Department of Physics, University of North Texas

  • Arrigo Calzolari

    Istituto Nanoscienze CNR-NANO-S3, Modena, Italy, Centro S3 - CNR-NANO, Modena, Italy, Istituto Nanoscienze, CNR-NANO S3 Center I-41125, Modena Italy, Istituto Nanoscienze CNR-NANO-S3, CNR-NANO, Instituto Nanoscienze, Modena, Italy, Centro S3, CNR Istituto di Nanoscienze, Modena, Italy

  • Andrea Ferretti

    Istituto Nanoscienze CNR-NANO-S3, Modena, Italy, CNR Istituto Nanoscienze

  • M. Buongiorno-Nardelli

    Department of Physics, University of North Texas, Department of Physics and Department of Chemistry, University of North Texas, Denton, TX 76203, University of North Texas, Denton, TX, University of North Texas, Department of Physics and Department of Chemistry, University of North Texas, Univ. of North Texas and Oak Ridge National Laboratory