Issue 38, 2016

Optical properties of metal–organic networks from distributed atomic polarizabilities

Abstract

Metal–organic networks have become very popular materials in view of various chemical and physico-chemical applications. Much attention is normally focused on porous compounds (metal–organic frameworks), although densely packed polymers may also find applications. In this paper, we propose a rather simplified method to estimate the dielectric constants and the optical indicatrices of metal–organic networks, which could be useful for rapid selection of materials with specific optical properties. The method adopts the distributed atomic polarizabilities calculated for secondary building units of metal–organic networks. With the atomic quantities, one can evaluate the crystal susceptibility, assuming an oriented gas model corrected for the polarization induced by the crystal medium. A simple oriented gas model enables a rapid evaluation of the anisotropy of the optical indicatrix of a crystal, as confirmed by calculations under periodic boundary conditions. The correction for polarization induced by the crystalline environment provides, in addition, more accurate estimation of the refractive indices, at least in the regime of low frequencies. The computational costs are smaller than those for fully periodic calculations and could be significantly smaller if a set of precomputed, transferable atomic polarizabilities would be used.

Graphical abstract: Optical properties of metal–organic networks from distributed atomic polarizabilities

Supplementary files

Article information

Article type
Paper
Submitted
20 abr 2016
Accepted
10 jun 2016
First published
13 jun 2016
This article is Open Access
Creative Commons BY license

CrystEngComm, 2016,18, 7339-7346

Optical properties of metal–organic networks from distributed atomic polarizabilities

M. Ernst, L. H. R. Dos Santos and P. Macchi, CrystEngComm, 2016, 18, 7339 DOI: 10.1039/C6CE00918B

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