Modified reactive empirical bond-order potential for heterogeneous bonding environments.

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• The Accurate, Yet Simple, Bond-Order Potentials (AIREBO) potential is widely used for simulating hydrocarbon systems.
• Existing AIREBO models exhibit significant errors, particularly for fullerene-type structures, due to averaging local environments.

Purpose of the Study:

• To introduce a refined AIREBO potential that accounts for the local bonding environment around each bond.
• To enhance the accuracy of molecular hydrocarbon and fullerene simulations.

Main Methods:

• A novel bond-centric approach was developed, where bond order contributions depend on the immediate environment of the bond.
• The modified AIREBO potential was parameterized and tested on various hydrocarbon molecules and fullerene systems.

Main Results:

• The bond-centric method reduced errors by approximately 80% in fullerene systems compared to the original AIREBO potential.
• Energy errors for unseen hydrocarbon molecules were less than 0.7 eV after re-parameterization.
• The improved potential demonstrates enhanced accuracy for diverse carbon and hydrocarbon systems.

Conclusions:

• The modified AIREBO potential offers a more accurate representation of bonding in hydrocarbons and fullerenes.
• This bond-centric approach provides a more reliable tool for computational studies involving carbon-based materials.
• The enhanced potential is expected to improve simulations across a broader range of carbon and hydrocarbon systems.