Quantum Simulation Bonding

Snapshot of the organization of water molecules and the hydrogen bonds on titanium dioxide.  

The blue-green cloud around the atoms shows the distribution of charge density. Simulations indicate that the hydrogen bond density is higher on the surface of titanium dioxide than on tin dioxide. But, the hydrogen bonds are found to be stronger on tin dioxide than titanium dioxide.  

Related Abstract

  Hydrogen bond density and strength analysis on hydrated Rutile (110) and Cassiterite (110) surfaces

Reporters and Editors

Journalists wishing to reproduce this image for news stories about related research should include the following image credit: Nitin Kumar, group of Jorge O. Sofo, Penn State University.