Environment from the Molecular Level

A NERC eScience testbed project

Emilio Artacho

I am reader in Condensed Matter Simulations at the University of Cambridge. I work in ab initio simulations of condensed matter, with an emphasis in the simulation of natural matter, including minerals, liquids and biomolecules, but also materials and nano-systems, in addition to the development of simulation methods.

Contact details:

Address: Department of Earth Sciences
University of Cambridge,
Downing street,
Cambridge
CB2 3EQ
UK
Email: emilio@esc.cam.ac.uk
Telephone: +44/0 1223 333 480
Fax: +44/0 1223 333 450
WWW: http://www.esc.cam.ac.uk/~emilio

Background notes:

I obtained my PhD in Condensed Matter Physics at the Universidad Autonoma de Madrid in 1990. I then spent two years at the University of California at Berkeley as a Fulbright fellow, and one year at the Max-Planck Institute for Solid-State Research, as an Alexander-von-Humboldt fellow. In 1993 I became Assistant Professor at the Universidad Autonoma de Madrid, where I was tenured by the end of 1995. During my years in Madrid, I spent part of 1999 as Visiting Professor at the Ecole Normale Superiere de Lyon. In 2001 I was appointed Lecturer at the Earth Sciences Department in Cambridge, and became Reader in Condensed Matter Simulations in October 2002. I am Official Fellow of Clare Hall since March 2002.

I am involved in the development and application of first-principles methods for the simulation of matter in the solid and liquid state. In collaboration with the SIESTA team, we have implemented our own linear-scaling density-functional method for the purpose. I have used it for the study of nanostructured materials (carbon nanotubes, metallic clusters), biomolecules, and lately to clays and molten silicon. I am intereseted in silica melts, wet surfaces, and the bio-geo interface in general. Recent results include:

  • Resolution of the electronic structure of poly-dG - poly-dC A-DNA, finding that it should not be a good conductor
  • Simulation of the surface of liquid silicon, finding unexpected layering (density oscillations decaying into the bulk)
  • Burning carbon nanotubes leaves them open-ended: we found how oxygen saturates the active rim at the tip avoiding its closure
  • Gold nanoclusters amorphise if small enough, even for sizes for which wonderfully ordered structures could exist
  • Polarons have been found for carbon nanotubes and DNA
  • The dynamics of Pb adatoms on the Si(111)-7x7 surface was resolved by theory and experiment
Photograph of Emilio Artacho

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