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MOLECULAR-DYNAMICS-NEWS  September 2012

MOLECULAR-DYNAMICS-NEWS September 2012

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Subject:

Three PhD posittions at DIPC. San Sebastian (Spain)

From:

Pepa Cabrera-Sanfelix <[log in to unmask]>

Reply-To:

Pepa Cabrera-Sanfelix <[log in to unmask]>

Date:

Wed, 19 Sep 2012 16:53:20 +0100

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DIPC - UPV/EHU  PhD STUDENT GRANTS
ZABALDUZ PROGRAMME

The Donostia International Physics Center (DIPC) in collaboration with the University of the Basque Country UPV/EHU is currently accepting applications for PhD students under the ZABALDUZ programme. This is a unique opportunity for highly motivated students in physics or related fields, to develop a research career joining  some of the DIPC high-profile research teams. 

The duration of the appointment will be initially limited for 1 year with rolling renewal up to a maximum of  3 years.

Candidates must hold a master's degree in physics, chemistry or material science. 

More information on these positions can be obtained by contacting: [log in to unmask]

Deadline for applications is scheduled for September 26th. 

Details on the current ZABALDUZ call can be found on the UPV/EHU webpage (only in spanish and basque):
http://www.ikerkuntza.ehu.es/p273-content/es/contenidos/ayuda_subvencion/vri_becas/es_vri_beca/adjuntos/Convocatoria%20ZabaldUz_cas.pdf

The available PhD research projects are described below.


PhD OPENINGS


Implementation of non-adiabatic effects in the interaction of  metal surfaces with atoms and small molecules
	Contact person: Dr. Maria Blanco Rey ([log in to unmask]). 
	UPV/EHU supervisor: Dr. J. Iñaki Juaristi
	Heterogeneous catalysis is a recurrent motivation in surface science. 	Many molecules that are stable in their gas phase, e.g. H2 or O2, show a 	reduced binding energy upon interaction with a metal surface. We 	propose to study the dynamics of such interactions. First principles 	calculations based in the Density Functional Theory (DFT) are a useful 	tool in this field, since they provide with accurate quantitative information 	in problems of high sensitivity towards multidimensionality, as it is the 	case of molecule-surface interactions. 
	Nevertheless, usual DFT calculations do not feature non-adiabatic 	effects. These are relevant when a non-negligible amount of energy is 	passed from the molecule onto the surface, which causes vibrational 	(phonons) or electronic [electron hole (e-h) pairs] excitations. Non-	adiabatic effects are usually introduced “a posteriori” in the dynamical 	analysis using a number of parametrizations. In the proposed project, we 	will explore several implementations of these energy loss channels within 	first principles calculations. We will also develop simple models of energy 	loss by e-h pairs in typical scecnarios, using models (e.g. jellium) of the 	surface electronic structure. 


Theoretical study on the molecular adsorption and self-organization on substrates of different nature 
	Contact person: Dr. Pepa Cabrera-Sanfelix ([log in to unmask]).  
	UPV/EHU supervisor: Dr. Daniel Sanchez-Portal
	This project is focussed on the adsorption of small organic molecules and 	other molecules of technological interest, such as water and CO, on 	substrates of different nature, well metallic, ionic or graphitic. In one side, 	the project will be focussed to investigate the possible electronic 	structure modifications of those substrates due to the interaction with the 	adsorbates. On the other side, it is of great interest to explore how this 	modifications affect to the self-assembly of the adsorbed molecules.
	The comprehension of the structure and growth of the first wetting layers 	on certain surfaces is crucial to understand and control technological 	processes such as corrosion and electrochemical processes on metallic 	substrates. Focussing on ionic and graphitic surfaces, we will explore the 	nature of atmospheric chemical processes, such as catalytic reactions 	occurring on tropospheric aerosols.
	One of the goals on this project is to understand how weak interactions 	(dipolar, van der Waals, etc) may affect to the self-assembly of small 	molecules of biological interest.



Electron transport in tunneling and contact regime
	Contact person: Dr. Aran Garcia-Lekue ([log in to unmask]).  	 
	UPV/EHU supervisor: Prof. Andrés Arnau
	In recent years, electron transport through nanostructures has attracted 	great interest as nanoscale junctions or molecular devices may create a 	molecular electronics technology in the future. The current flowing 	through a nanostructure can be measured using scanning tunneling 	microscopy (STM) and break junction techniques. The aim of this project 	is to simulate electron transport in nanostructures, e.g. single molecules 	sandwiched between metallic electrodes, aimed at the prediction and/or 	understanding of experimental observations.

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