Theoretical study of dichalcogenides as building blocks for ecient self-healing materials

Abstract

In this thesis, the self-healing properties of a great variety of dichalcogenide-basedmaterials including homonuclear S-S and Se-Se, and heteronuclear S-Se bonds, have beenstudied. In order to do so, both ab initio calculations and molecular dynamics simulationshave been combined, following a theoretical protocol established previously in our researchgroup. We have been able to estimate the theoretical self-healing capacity of the systemsstudied, that will be directly proportional to and , and inversely proportional to G .We conclude that, in general, the PD-SeSe derivatives show the best theoretical self-healingcapacities. In conclusion, we have shown which are the main theoretical factors that governthe self-healing process in dichalcogenide materials, and we have refined a theoreticalprotocol that is able to explain the observed experimental self-healing capacities. // In this thesis, the self-healing properties of a great variety of dichalcogenide-basedmaterials including homonuclear S-S and Se-Se, and heteronuclear S-Se bonds, have beenstudied. In order to do so, both ab initio calculations and molecular dynamics simulationshave been combined, following a theoretical protocol established previously in our researchgroup. We have been able to estimate the theoretical self-healing capacity of the systemsstudied, that will be directly proportional to and , and inversely proportional to G .We conclude that, in general, the PD-SeSe derivatives show the best theoretical self-healingcapacities. In conclusion, we have shown which are the main theoretical factors that governthe self-healing process in dichalcogenide materials, and we have refined a theoreticalprotocol that is able to explain the observed experimental self-healing capacities.