Analyzing bonding interactions of molecules on surfaces: Paper & Tutorial

A recent review paper on periodic energy decomposition analysis (pEDA) by Lisa Pecher & Ralf Tonner was widely covered in the media (HLRS, CMFE, EurekAlert). The pEDA calculations enable deep insight in molecule-surface interactions, which will help to understand how to build patterned surfaces to rationally design the next generation of semiconductor materials.

Tutorial: pEDA THF on Si(001)

Follow the advanced pEDA tutorial to learn how to get deep insight in molecule-surface interactions, with the heralded example that may help design the next generation of semiconductors.

bonding analysis THF on Si surface
pEDA-NOCV density deformation for THF interacting with Si(001). Red = depletion


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L. Pecher and R. Tonner Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems, WIREs Comput Mol Sci., (2018).

Key concepts