Force-field for carboxylates on Co

Along the line of the GAL force field family and the simplified GLJ force field for oxide-organics interactions, we have developed the necessary force field for carboxylates (well, neutral carboxyls) on two low-energy Co-surfaces. You can read all about it in J. Chem. Phys. More to follow, when we will use this force field to study the diffusion of organic molecules through a surface film made up of carboxylated ligands.

Add a Comment

Your email address will not be published. Required fields are marked *

This site uses Akismet to reduce spam. Learn how your comment data is processed.