First-principles theory and modeling

In this research line of the group we focus, on one side, on the conceptual development of theoretical tools and models to understand the behavior of nanostructured and low-dimensional materials and surfaces in nature. By means of applying state-of-the-art first-principles theoretical frameworks we characterize the structural/mechanical, chemical reactivity/catalytic activity and spectroscopic properties of low-dimensional materials with enhanced and emerging properties regarding targeted functionalities. One of our challenging goals consists in the mimicking of the most representative techniques of characterization in Material Science by authentic in silico experiments (STM, LEED, XPS, IR-Vis, Raman, among others). Besides, the first-principles characterization of a large battery of materials in their different nanostructured versions permits the development of simple and predictive first-principles-based descriptors across the dimensionality of materials, which may allow the pre-filtering of systems even before their experimental analysis on the basis of the desired functionality. First-principles theoretical frameworks are applied to multidisciplinary fields such as surface physics, computational physics, characterization of nanomaterials (from small clusters/nanoparticles, nanowires/tubes and layered materials, to their extended surfaces), catalysis, physico-chemical modeling and on-surface chemistry in a trasversal way with the rest of the researching lines in the group.

Responsible Scientist:

José Ignacio Martínez

Key publications:


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