I Simposio de Postgrado 2023. Ingeniería, ciencias e innovación

I SIMPOSIO 2023 CORRECTING THE FUKUI POTENTIAL FOR SOLID-STATE REACTIVITY ABSTRACT The evolution of the interaction between two chemical systems (i.e., atoms, molecules, clusters, solids, and so on) is one of the key paradigms of che- mistry: reactivity. The chemical reactivity theory, that is to say, the models to understand and predict the way a chemical specie will react is one of the main subjects of the oretical chemistry and wh ole chemistry. The corpus of Density-Functional Theory (DFT) offers a natural framework to build a che- mical reactivity theory because it is able to deal with a non-integer number of electrons. Conceptual Density-Functional Theory (CDFT) allows us to consider the scenario where an attacking reactant comes in, perturbing the system and causing a change in the number of electrons and the external potential, and (r), respectively. The change in total energy of the chemical specie undergoing attack at 0K is FÍSICAYASTROFÍSICA Correcting the Fukui Potential for Solid-State Reactivity Nicolás F. arrera 1,2* , Javiera Cabezas-Escares 1 , 2 ,Tatiana Gómez 3 , Wilver A. Muriel 1 ,2 Monica Calatayud 4 , Carlos Cárdenas 1 ,2 1 Theoretical Chemical Physics Group, DFC, Univ rsidad de Chile. Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Santiago, Chile 3 Theoretical and Computational Chemistry Center, Universidad Autónoma de Chile. 4 Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, 4 Place Juss eu, Paris, France. *Email: nicolas.barrera@ing.uchile.cl esumen he evolution of the interact on between two ch mical systems (i.e., a oms, molecul s, clusters, lids, and so on) is one of the key paradigms of chemistry: reactivity. The chemical reactivity eory, that is to say, the models to understand and predict the way a chemical specie will react is ne of the main subjects of th oretical c mistry and whole chemistry. Th corpus of Density- unctional Theory (DFT) offers a natural framework to build a chemical reactivity theory because it able to deal with a non-integer number of electrons. Conceptual Density-Functional Theory CDFT) allows us to consider the sc nario where an attackin reactant com s in, perturbing the stem and causing a change in the number of electrons and the external potential, and ( r ), spectively. The change in total energy of the chemical specie undergoing attack at 0K is (1) he coefficients in the expansion of eq. 1 can be identified as a response function of the system due the perturbation. Despite the great success of CDFT in predicting and describing the reactivity of oms, molecules and clusters, its use in solid-state is sparse because of technical and computational oblems. In particular, the Fukui potential (fourth term of the equation) is calculated considering a ckground charge which generates an unphysical description of the potential. In this work, we ply different methodologies (Interpolation, Self-Consistent Potential Correction, Exact Coulomb toff and a posteriori correction) and propose a strategy to correct the Fukui potential for ualitative and quantitative purposes for solid-state reactivity . FIG 1. Planar average Fukui potential calculated with different methodologies for a TiC (001) surface. ΔN δυ The coefficients in the expansion of eq. 1 can be identified as a response func- tion of the systemdue t the perturbation. Despite the gre t success of CDFT in predicting and describing the reactivity of atoms, molecules and clus- ters, its use in solid-state is sparse because of technical and computational problems. In particular, the Fukui potential (fourth term of the equation) is calculated considering a background charge which generates an unphysical description of the potential. In this work, we apply different methodologies (Interpolation, Self-Consistent Potential Correction, Exact Coulomb cutoff and a posteriori correction) and propose a strategy to correct the Fukui poten- tial for qualitative and quantitative purposes for solid-state reactivity. 1 Theoretical Chemical Physics Group, DFC, Universidad de Chile. 2 Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA). 3 Theoretical and Compu- tational Chemistry Center, UniversidadAutónomadeChile. 4 Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, 4 Place Jussieu, Paris, France. *Email: nicolas.barrera@ing.uchile.cl Nicolás F. Barrera 1,2* , Javiera Cabezas-Escares 1,2 , Tatiana Gómez 3 , Wilver A. Muriel 1,2 Monica Calatayud 4 , Carlos Cárdenas 1,2 Figura 1: Planar average Fukui potential calculated with different methodologies for a TiC (001) surface. Correcting the Fukui Potential for Solid-Stat Nicolás F. Barrera 1,2* , Javiera Cabezas-Escares 1 , 2 ,Tatiana Gómez 3 , Monica Calatayud 4 , Carlos Cárdenas 1 ,2 1 Theoretical Chemical Physics Group, DFC, Universidad 2 Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CED 3 Theoretical and Computational Chemistry Center, Universidad Au 4 Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, 4 Place *Email: nicolas.barrera@ing.uchile.cl Resumen The evolution of the interaction between two chemical systems (i.e., at solids, and so on) is one of the key paradigms of chemistry: reactivity theory, that is to say, the models to understand and predict the way a che one of the main subjects of theoretical chemistry and whole chemistry Functional Theory (DFT) offers a natural framework to build a chemical r is able to deal with a non-integer number of electrons. Conceptual D (CDFT) allows us to consider the scenario where an attacking reactant system and causing a change in the number of electrons and the external respectively. The change in total energy of the chemical specie undergoing The coefficients in the expansion of eq. 1 can be identified as a response f to the perturbation. Despite the great success of CDFT in predicting and d atoms , molecules and clusters, its use in solid-state is sparse because of tec problems. In particular, the Fukui potential (fourth term of the equation) i background charge which generates an unphysical description of the po apply different methodologies (Interpolation, Self-Consistent Potential Co cutoff and a posteriori correction) and propose a strategy to correct qualitative and quantitative purposes for solid-state reactivity . FIG 1. Planar average Fukui potential calculated with different methodologies