Overview – José Ignacio Martínez

Ramón y Cajal Fellow

Surfaces, Coatings and Molecular Astrophysics & Materials Science Factory

Instituto de Ciencia de Materiales de Madrid (ICMM-CSIC)

Sor Juana Inés de la Cruz 3, 28049 Cantoblanco, Madrid, Spain
Office 332 – Tel. (+34) 91 334 9000 (ext. 332)
e-mail: joseignacio.martinez.at.icmm.csic.es


Updated: 26.07.2018 | © José Ignacio Martínez

Present Research Interests

Theory and First-principles Simulation of Low-dimensional Functional Materials
  • Conceptual development of theoretical tools and models to understand the behavior of nanostructured and low-dimensional materials and surfaces in nature.
  • Characterization of structural/mechanical, chemical reactivity/catalytic activity and spectroscopic properties of low-dimensional materials with enhanced and emerging properties regarding targeted functionalities.
  • First-principles theoretical frameworks 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.


Novel Low-dimensional Functional Materials and Processes
  • Functionalization of graphene and graphitic nanomaterials as robust platforms towards the design and development of novel nano-hybrid sensors.
  • Transition-metal-dichalcogenides (TMDCs) nanostructures for hydrogen storage purposes.
  • On-surface-driven formation of organic 2D-layers and low-dimensional nanostructures, organic/metal (O-M) and organic/metal-oxide (O-MO) interfaces.
  • Multi-stimuli responsive 2D-coordination polymers as electronic, optical and gas-sensing platforms.
  • Novel chemical routes and nanomaterials (thermally-assisted H-induced etching of carbonaceous species) to explain the formation of Polycyclic Aromatic Hydrocarbons (PAHs) in space.
  • Carbonaceous, SiC-based and organometallic clusters with high interest in astrochemistry and metal nanoparticles with enhanced optical and catalytic properties.
  • Advanced functional nanostructured catalyzers (theoretical pre-filtering of catalysts for their use in fuel/solar cell devices).


Development of Simple and Predictive First-principles-based Descriptors Across Dimensionality of Materials
  • Linking geometrical structure and intrinsic stability.
  • Linking geometrical structure and chemical reactivity / catalytic activity.
  • Linking electronic structure and chemical reactivity / catalytic activity.
  • Linking geometrical and electronic structure and thermokinetics.


During my research career I have covered the study of the nanostructured functional materials from a highly interdisciplinary approach, involving chemistry, physics, and computational science, towards the guidance of multidisciplinary Material Science experimentalists on the basis of an efficient, fast and trustable theoretical pre-filtering of materials across dimensionality and their nanostructured versions on demand of the specific targeted functionalities.

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