Lai, LinBarnard, Amanda S.2025-06-112025-06-11ORCID:/0000-0002-4784-2382/work/162952464http://www.scopus.com/inward/record.url?scp=84859596913&partnerID=8YFLogxKhttps://hdl.handle.net/1885/733758075Although unpassivated detonation nanodiamonds are known to form tightly bound (and sometimes ordered) superstructures, in most high performance applications the surface are deliberately functionalized, and this can profoundly alter the aggregation behavior. In the present study, we model the aggregation of functionalized nanodiamonds and show that functionalization greatly reduces the Coulombic interactions characteristic of unsaturated particles. Our results provide new insights into the interactions of functionalized nanoparticles.6en2012-04-0510.1021/jz300066j84859596913