Modeling Graphene Deformations Induced by Bucky-Ball and Bucky-Bowl Interactions

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Nonplanar hydrocarbon structures (corannulene, sumanene) exhibit bowl shapes, resembling truncated bucky-balls (C60).
• Graphene's interaction with these molecules is crucial for understanding bowl-to-bowl inversion catalysis.
• Simulations show graphene deformation (dimpling) upon interaction, but a predictive model is lacking.

Purpose of the Study:

• To develop a mathematical model for dimple-shaped deformations in graphene induced by curved molecules.
• To investigate how fullerene, corannulene, and sumanene orientations affect graphene deformation.
• To correlate deformation profiles with the catalytic inversion of these structures.

Main Methods:

• Calculus of variational approach to model graphene deformation.
• Analysis of dimple profiles based on molecular orientation and configuration.
• Comparison of model predictions with density functional theory (DFT) results.

Main Results:

• A model was formulated to predict dimple-shaped deformation in graphene.
• Dimple profiles are dependent on the specific fullerene or bowl-shaped molecule and its orientation.
• Fullerene induced the deepest dimple, followed by corannulene, then sumanene.

Conclusions:

• The proposed variational model accurately describes graphene deformation by curved molecules.
• Molecular geometry and orientation significantly influence the degree of graphene dimpling.
• Understanding these interactions provides insights into graphene-catalyzed molecular transformations.