Physics
         
 
Surface Science
 

Facebook

Twitter

Rss

 
Gerhard Ertl Young Investigator Award
For excellent research in Surface Science

The winner of the Gerhard Ertl Young Investigator Award 2011 is Alexandre Tkatchenko of the Fritz-Haber-Institut der MPG, Berlin, Germany. The jury selected his presentation, entitled "Towards accurate modeling of van der Waals interactions for surfaces and interfaces", as the best out of five presentations.

The award is supported by the Elsevier journal Surface Science and the winner was announced on March 17, at the DPG Spring meeting in Dresden. The purpose of this Award is to recognize one individual for his or her outstanding research in surface science. Young surface science researchers, with a PhD certificate not dating back longer than six years, were invited to put themselves forward for this award, by submitting an abstract and two-page description of their work to the chairperson of the DPG Surface Science Division. A prize committee selected the top candidates who were asked to give a 30 minute oral presentation, after which the winner was selected.

------------------------------------------------------------------------------------

Towards accurate modeling of van der Waals interactions for surfaces and interfaces
Alexandre Tkatchenko (Fritz-Haber-Institut der MPG, Berlin, Germany)

Density-functional theory (DFT) is the method of choice for the modeling
of properties and functions of surfaces and interfaces, typically yielding reasonable trends for strong chemical bonding. In the quest for a predictive method for interface modeling, the most pressing issue is thus an accurate description of the long-range van der Waals (vdW) interactions.

We have recently developed a set of efficient
methods for an accurate description of intermolecular vdW interactions
in DFT and MP2 theories. When applied to the adsorption of nitrogen on graphite, our methods yield quantitative agreement with all experimentally measured data. Our PBE+vdW method also leads to accurate adsorption geometries for complex switches on metallic surfaces, as well as for the isophorone/Pd(111) system, where a balanced description of both the chemisorbed and the physisorbed
state is essential.

Despite these successes, the adsorption energies for molecules on metallic surfaces are systematically too large. The inclusion of screening effects inside the bulk by approximate methods leads to an improved agreement with experimental desorption enthalpies. The comparison of our theory with the non-local vdW-DF functional and the many-body EX+cRPA method will be discussed.

 

 
     

 

 
 
For more information:
www.elsevier.com/physics

dpn