Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

Abstract

Porphyrins are fascinating molecules with applications spanning various scientific fields. In this review we present the use of periodic density functional theory (PDFT) calculations to study the structure, electronic properties, and reactivity of porphyrins on ordered two dimensional surfaces and in the formation of nanostructures. The focus of the review is to describe the application of PDFT calculations for bridging the gaps in experimental studies on porphyrin nanostructures and self-assembly on 2D surfaces. A survey of different DFT functionals used to study the porphyrin-based system as well as their advantages and disadvantages in studying these systems is presented.

Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

“…They belong to a wide range of materials with diverse chemical compositions and various properties that may be rather different from their bulk counterparts [11]. Easy modification of the 2DMs properties by nano design makes various nanostructures to manifest insulating, semiconducting, half-metallic, metallic, and even superconducting properties [12][13][14][15][16]. In modern electronics, there is a necessity for ultrathin materials and hence, the 2DMs are ready to be used effectively [16].…”

Advances and Challenges in the Molecular Characterization of Petroporphyrins

“…A recent review presents a collection of periodic DFT calculations associated with metalloporphyrins for various applications. 149 The adsorption of porphyrins and metalloporphyrins onto a fully hydroxylated (0001) surface of -quartz was investigated and compared with asphaltene, and adsorption energies of asphaltene molecules of the same order of magnitude as porphyrins were reported. 148 However, this interaction is lower for metalloporphyrins, regardless of the metal center.…”

Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide

“…Therefore, DFT-based methods in which a single molecule in vacuum or in solution is being modeled were found to be inappropriate and inaccurate to study the polymorphism-related phenomena. While those “single molecules” methods are generally successfully applied in other aspects of pharmaceutical sciences, i.e., to study drug–biomolecule interactions or to predict the formation of complexes, in order to study the solid-state pharmaceutics, other types of calculations, sometimes called “periodic DFT calculations”, should be used [ 12 , 13 , 14 ]. In this case, the adjective “periodic” is an abbreviation of “performed under periodic boundary conditions” which is a crucial requirement for accurate modeling of crystals.…”