Anchoring Gold Nanoparticles on Functionalized Halloysite Nanotubes: Density Functional Theory and Experimental Studies.

ABSTRACT: The structural and catalytic properties of gold nanoparticles are known to be highly sensitive to cluster size, dimensionality, and interactions with the support. In this work, a combined theoretical and experimental approach was employed to investigate systems in which gold nanoclusters are anchored on functionalized halloysite nanotubes. Density functional theory calculations were performed to explore the geometric and electronic characteristics of the anchored Au _n (n = 1 - 20) clusters and their interactions with the amino-functionalized support. Multiple anchoring configurations were assessed, with optimized geometries and Au-N interaction distances analyzed in detail. Results indicate a transition from a two-dimensional to a three-dimensional cluster structur

SUBMITTER: Guercio L 

PROVIDER: S-EPMC12451941 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature