I. Parsina, C. Di Paola and F. Baletto, ”A novel structural motif for CoPt free nanoalloys”, invited contribution on ’Modelling for the nanoscale’, Nanoscale, (2012)
C. Di Paola and F. Baletto, ”Oxygen adsorption on PtNi nanoalloys”, Phys.
Chem. Chem. Phys. 13, (2011) 7701.
. I. Parsina and F. Baletto, ” Tailoring the Structural Motif of AgCo Nanoalloys: Core/Shell versus Janus-like ”, J. Phys. Chem. C 114, (2010) 1504.
U. Bovensiepen, C. Gahl, J. Stahler, M. Bockstedte, M. Meyer, F. Baletto, S. Scandolo, XY Zhu, A. Rubio and M. Wolf, ”A Dynamic Landscape from Femtoseconds to Minutes for Excess Electrons at Ice-Metal Interfaces”, J. Phys. Chem. C 113 (2009) 979.
F. Baletto and R. Ferrando, “Structural Properties of Nanoclusters: energetic, thermodynamics and kinetic effects”, Reviews of Modern Physics, Vol. 77 (2005), 371.
F. Baletto, ”Modelling of Janus nanoparticles” to appear as chapter of ”Metal Clusters and Nanoalloys: From Modeling to applications”, Springer Ed. (2011).
F. Baletto, R. Ferrando and A. C. Levi , “Growth Simulations of Nanoclusters”, chapter of ”Encyclopedia of Nanoscience and Nanotechnology”, Ed. H.S. Nalwa, American Scientific Publishers, (2004).
Applications are invited for research in the Theory & Simulation of Condensed Matter group.
To apply for the Physics MPhil/PhD please fill in an application form Further details and guidelines can be found here .
All relevant information regarding eligibility, including academic and English language requirements, is available from the online prospectus.
Funding your PhD
We have several funded opportunities available. All eligible applications will be automatically considered for these award. There are a number of funding schemes available associated with different application deadlines and eligibility requirements. Please visit our 'Funding your PhD ' webpage for further details.
For further details contact Dr Francesca Baletto and or the Postgraduate Tutor Dr Chris Lorez.
“Nanofashion”: designing metallic clusters at the nanoscale
In recent decades, metallic nanoparticles have contributed to developments in numerous scientific fields because of their unique physicochemical properties that make them extremely important for any technological application. Nonetheless, the strong relationship that intercourses between shape, size, and chemical composition –or simply geometrical features- and physicochemical properties is still not fully addressed, except for a few paradigmatic examples . Measuring size and shape of nanometre clusters is a challenging task but numerical modelling are an important tools for driving experiments and to model/tailor/control nanoparticles from an atomistic point of view. Thus it appears clear that elucidating the relation between geometry and physicochemical properties with the aid of density functional and classical (empirical) numerical simulations is of primary importance for avoiding a “trail-and-error” approach in the design of metallic nanoparticles for catalytic, optical and magnetic applications. On this respect a huge contribution has been done recently by the introduction of the generalised coordination number for the mapping of active catalytic sites .
During this PhD, the candidate will gain expertise with both common ab-initio packages (e.g. Quantum Espresso, Onetep, and CP2K) and classical molecular dynamics –being actively involved in the development of the LOw-DImensional Systems molecular dynamics (LODIS) package that we are maintaining in the group, with features to calculate thermodynamics , growth  and structural transformations  in metallic and bimetallic nanoclusters. The final objective of the project is to find a route for the ‘intelligent’ design of metallic nanoparticles exploiting the dependencies of properties on geometrical features.
 P Strasser, Science, 349 (2015) 379
 F. Calle-Vallejo et al. Science, 350(2015) 185
 L. Pavan, F. Baletto and R. Novakovic, PCCP, 17 (2015) 28364
 I. Parsina and F. Baletto, JPCC, 114 (2010) 1504
 L. Pavan, K. Rossi and F. Baletto, JPC (2015), in press
Project 2: Optical properties of nanoalloys
Plasmonics metallic nanoparticles meets nanocatalysis
Studentships are available to model the optical properties of nanoalloys, in specific gold and silver based nano-objects, which it has recently shown to have unique ones. This project will focus on the application of time-dependent density functional theory to study the optical properties of gold, silver and silver-gold. The starting point will be to use a jellium model to see the dependence of the absorption spectra and hot electrons on the cluster size to switch to an atomistic model in order to see the direct effect of cluster geometry, environment and how the adsorption of small molecules is affected. For further details contact Dr. Francesca Baletto
Project 3: Magnetic properties of metallic nanoalloys
Studentships are available to study the magnetic properties of platinum and cobalt nanoalloys throughout atomistic modelling. An important branch of computer industry deals with the construction of ultrahigh density magnetic recording media and at the same there is a huge interest in 'nano'-magnetic sensors, for example of interest in the textile industries. Cobalt and platinum nanoclusters show an enhancement of magnetization compared to their bulk, due to the enhanced magnetization of surface atoms, potentially related to a different hybridization of their s-d orbitals. This project will be focused on cobalt and iron alloys with platinum and silver. Particular attention will be put on the differences of magnetic properties and magnetic anisotropy energy of core-shell, Janus-like and mixed structural chemical ordering. For further details contact Dr. Francesca Baletto