Jump to main content
Jump to site search

Issue 19, 2015
Previous Article Next Article

A density functional study of silver clusters on a stepped graphite surface: formation of self-assembled nano-wires

Author affiliations

Abstract

Adsorption and diffusion of silver adatoms and clusters containing up to eight atoms on an HOPG substrate with an armchair step are studied using density functional methods. Step edges act as attractive sinks for adatoms and clusters. The diffusion barrier of an Ag adatom along the step edge is much larger than that on a clean terrace. At zero temperature, Ag clusters either distort or dissociate by forming covalent bonds with the edge C atoms. At 600 K, Ag5 and Ag8 clusters diffuse to the step edges, and then break up so as to maximize Ag–C bonds. The Ag atoms try to form a nanowire structure along the step edge. At such high temperatures, diffusion of clusters along the step edge involves diffusion of individual Ag atoms not bonded to the edge C atoms. Assumption of complete immobility of clusters trapped at step edges in the Gates–Robins model is not valid at high temperatures in this particular system.

Graphical abstract: A density functional study of silver clusters on a stepped graphite surface: formation of self-assembled nano-wires

Back to tab navigation

Supplementary files

Publication details

The article was received on 17 Feb 2015, accepted on 09 Apr 2015 and first published on 14 Apr 2015


Article type: Paper
DOI: 10.1039/C5CP01016K
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 12708-12716
  •   Request permissions

    A density functional study of silver clusters on a stepped graphite surface: formation of self-assembled nano-wires

    A. Singh and P. Sen, Phys. Chem. Chem. Phys., 2015, 17, 12708
    DOI: 10.1039/C5CP01016K

Search articles by author

Spotlight

Advertisements