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AIRBED: A Simplified Density Functional Theory Model for Physisorption on Surfaces.

Stephen E Mason¹, Peter H Beton², Nicholas A Besley¹

¹School of Physics & Astronomy , University of Nottingham , University Park , Nottingham NG7 2RD , United Kingdom.

Journal of Chemical Theory and Computation

|August 30, 2019

Summary

A new Atomic Interactions Represented By Empirical Dispersion (AIRBED) method modifies density functional theory-D2 calculations for improved modeling of molecular interactions on surfaces. This approach accurately predicts structures while significantly reducing computational cost for larger systems.

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Area of Science:

Computational chemistry
Materials science
Surface science

Background:

Density functional theory (DFT) commonly uses empirical corrections for dispersion interactions.
Accurate modeling of molecular interactions on surfaces is crucial for materials design.

Purpose of the Study:

To develop a modified damping function for DFT-D2 calculations, termed AIRBED.
To model physisorption of molecules on surfaces like graphene and hexagonal boron nitride efficiently.

Main Methods:

Modification of the damping function in DFT-D2 calculations.
Representation of surface atoms by point charges to capture electrostatic effects.
Application of the AIRBED approach to model molecular adsorption.

Main Results:

The AIRBED model accurately reproduces structures predicted by full DFT-D2 calculations.
A significant reduction in computational cost was achieved.
The method enables the study of larger and more complex systems.

Conclusions:

The AIRBED approach offers a computationally efficient and accurate method for studying molecular interactions on surfaces.
This method facilitates the investigation of complex systems like molecular arrays and sandwich complexes.