The application of a fluctuating charge model to boron nitride/carbon composite two-dimensional networks

Journal article

A model is developed to consider two-dimensional composite networks of BN and C. The fluctuating charge model (FCM) allows for charge to “flow” between atom sites depending on their relative electronegativities and the (local) atom environment. A range of both topological and site disorder are considered, ranging from single defects to pure site disorder on an ideal hexagonal lattice, to the formation of BN and C domains on both the hexagonal lattice and on amorphous networks constructed with varying degrees of topological disorder. Two Monte Carlo-based methods are employed to control the topological and site disorder. The site charges are dependent on the local environment both in terms of the coordination and topology and are found to be important in controlling domain growth.

Authors: Heafield, A; Wilson, M

• Publication status: Accepted
• Peer review status: Peer reviewed
• Publisher: IOP Publishing
• Journal: Journal of Physics: Condensed Matter
• Acceptance date: 2026-06-15
• EISSN: 1361-648X
• ISSN: 0953-8984
• Language: English