The application of a fluctuating charge model for boron nitride networks

Journal article

A fluctuating charge model (FCM) is developed to consider two-dimensional networks of boron nitride. In the FCM the charge on each atom site is controlled by parameters linked to the atom electronegativity and the interactions with other atoms (the coordination environment). The charge held on each atom site is a strong function of the local (first shell) coordination environment. The site charges are shown to be in excellent agreement with those extracted from independent densityfunctional theory-based calculations. The behaviour of the site charges is investigated as a function of the network topology and site disorder. In the first case, specific defects (both site and topological) are introduced and the spatial “decay” of the local charge to bulk values is assessed. In the second, highly disordered (amorphous) networks are generated and the distribution of site charges is studied as a function of the degree of topological and site disorder (characterised by the fraction of sixmembered rings and mean boron-nitrogen coordination numbers respectively). Domains of high and low charge are observed to form across a wide range of topological disorder.

Authors: Heafield, A; Wilson, M

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Institute of Physics
• Journal: Journal of Chemical Physics
• Volume: 164
• Article number: 024705
• Publication date: 2026-01-13
• Acceptance date: 2025-12-22
• DOI: 10.1063/5.0311291
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English
• Keywords: density functional theory; electrostatics; ceramic materials; carbon based materials; crystal lattices; intermolecular forces; stoichiometry