SamSD · Theoretical insides in endohedral metallofullerene based Self-Assembled Monolayers: Statics and Dynamics.

Theoretical insides in endohedral metallofullerene based Self-Assembled Monolayers: Statics and Dynamics.

Functional molecules are an essential building block of future materials as being cost-efficient and easy tunable systems. The fundamental properties and characteristics or states of such molecules define the scope of possible applications. Molecular sensors, transistors or magnets, in all cases path to a real-world application goes through the ordering of these systems on surfaces or otherwise. In such complex contractions, the molecules put in confined places where their properties can be controlled and manipulated. For example, an array of molecular magnets on a surface reassembles a feasible platform for high-density storages. This is an important platform to cope with the growing demand in data storing of a data-driven world, with an undoubtedly profound socio-economic impact. The broad theoretical basis should exist capable to rationalize experimental observables and guide new strategies, to facilitate targeted research. In the field of functional molecular materials, the predictive computational schemes can narrow down the scope of promising candidates, with the significant cost efficiency in the research. The SamSD project dealt with a new class of high-performance molecular magnets as individual units and they assemble on surfaces and in crystals. These molecular magnets have two important ingredients a fullerene – football like carbon cage and an atomic cluster inside. Fullerenes meant to protect clusters, clusters dictate the properties. In this study, the clusters included lanthanide atoms. These atoms in the right environment can maintain magnetic permeance. Our primary objectives were the theoretical investigation of magnetism in such molecular systems and understanding the stability and geometries of these systems in different molecular assemble. We have employed a full arsenal of quantum chemical models and methods from semiempirical to first principles to tackle these questions. In this attempt, we persuaded the development of theoretical protocols applicable not only for the system of interest in the project but for the border class of similar materials. We have developed such protocols and applied them with great successes to resolve the project objectives.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз