The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface.

Luiza Buimaga-Iarinca,Cristian Morari

doi:10.3762/bjnano.10.70

Abstract

The characteristics of interaction between six transition-metal porphyrines and the Ag(111) surface are detailed here as resulted from DFT calculations. Van der Waals interactions as well as the strong correlation in 3d orbitals of transition metals were taken into account in all calculations, including the structural relaxation. For each system we investigate four relative positions of the metallic atom on top the surface. We show that the interaction between the transition metal and silver is the result of a combination between the dispersion interaction, charge transfer and weak chemical interaction. The detailed analysis of the physical properties, such as dipolar and magnetic moments and the molecule–surface charge transfer, analyzed for different geometric configurations allows us to propose qualitative models, relevant for the understanding of the self-assembly processes and related phenomena.

Highlights

Metalloporphyrins are organo-metallic compounds exhibiting a wide range of optoelectronic, magnetic, and mechanical properties that are interesting for nanotechnology applications
In order to rationalize the values for magnetic properties above, we further investigated the electronic structure of the adsorbed molecules
We have presented a first-principles analysis of the physical properties of six transition-metal porphyrines adsorbed on a

Summary

Introduction

Metalloporphyrins are organo-metallic compounds exhibiting a wide range of optoelectronic, magnetic, and mechanical properties that are interesting for nanotechnology applications The core of these compounds is porphyrin, a planar heterocycle, formed by four pyrrole moieties [2]. Because they accommodate a transition-metal atom in the center, the tuning of spin states is possible by chemically substituting the central atom. Detailed investigations of the molecular interactions between TMPPs and metal surfaces has received extensive experimental [3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23] and theoretical [24,25,26] attention

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