Computational Appraisal of Silver Nanocluster Evolution on Epitaxial Graphene: Implications for CO Sensing.

ABSTRACT: Early stages of silver nucleation on a two-dimensional (2D) substrate, here, monolayer epitaxial graphene (MEG) on SiC, play a critical role in the formation of application-specific Ag nanostructures. Therefore, it is of both fundamental and practical importance to investigate the growth steps when Ag adatoms start to form a new phase. In this work, we exploit density functional theory to study the kinetics of early-stage nuclei Ag _n (n = 1-9) assembly of Ag nanoparticles on MEG. We find that the Ag₁ monomer tends to occupy hollow site positions of MEG and interacts with the surface mainly through weak dispersion forces. The pseudoepitaxial growth regime is revealed to dominate the formation of the planar silver clusters. The adsorption and nucleation en

SUBMITTER: Shtepliuk I 

PROVIDER: S-EPMC8482456 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature