skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-principles studies on graphene-supported transition metal clusters

Abstract

Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM{sub 13} (TM = Fe, Co, Ni) clusters, deposited on pristine (defect free) and defective graphene sheet as well as graphene flakes, have been carried out within a gradient corrected density functional framework. The defects considered in our study include a carbon vacancy for the graphene sheet and a five-membered and a seven-membered ring structures for graphene flakes (finite graphene chunks). It is observed that the presence of defect in the substrate has a profound influence on the electronic structure and magnetic properties of graphene-transition metal complexes, thereby increasing the binding strength of the TM cluster on to the graphene substrate. Among TM{sub 13} clusters, Co{sub 13} is absorbed relatively more strongly on pristine and defective graphene as compared to Fe{sub 13} and Ni{sub 13} clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters.

Authors:
;  [1]; ;  [2]
  1. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States)
  2. Faculty of Physics and Center for Nanointegration (CENIDE), University of Duisburg-Essen, 47048 Duisburg (Germany)
Publication Date:
OSTI Identifier:
22419809
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; COMPARATIVE EVALUATIONS; DEFECTS; DENSITY FUNCTIONAL METHOD; DEPOSITS; ELECTRONIC STRUCTURE; GRAPHENE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; SUBSTRATES; TRANSITION ELEMENTS

Citation Formats

Sahoo, Sanjubala, E-mail: ssahoo2@vcu.edu, Khanna, Shiv N., Gruner, Markus E., and Entel, Peter. First-principles studies on graphene-supported transition metal clusters. United States: N. p., 2014. Web. doi:10.1063/1.4893328.
Sahoo, Sanjubala, E-mail: ssahoo2@vcu.edu, Khanna, Shiv N., Gruner, Markus E., & Entel, Peter. First-principles studies on graphene-supported transition metal clusters. United States. doi:10.1063/1.4893328.
Sahoo, Sanjubala, E-mail: ssahoo2@vcu.edu, Khanna, Shiv N., Gruner, Markus E., and Entel, Peter. Thu . "First-principles studies on graphene-supported transition metal clusters". United States. doi:10.1063/1.4893328.
@article{osti_22419809,
title = {First-principles studies on graphene-supported transition metal clusters},
author = {Sahoo, Sanjubala, E-mail: ssahoo2@vcu.edu and Khanna, Shiv N. and Gruner, Markus E. and Entel, Peter},
abstractNote = {Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM{sub 13} (TM = Fe, Co, Ni) clusters, deposited on pristine (defect free) and defective graphene sheet as well as graphene flakes, have been carried out within a gradient corrected density functional framework. The defects considered in our study include a carbon vacancy for the graphene sheet and a five-membered and a seven-membered ring structures for graphene flakes (finite graphene chunks). It is observed that the presence of defect in the substrate has a profound influence on the electronic structure and magnetic properties of graphene-transition metal complexes, thereby increasing the binding strength of the TM cluster on to the graphene substrate. Among TM{sub 13} clusters, Co{sub 13} is absorbed relatively more strongly on pristine and defective graphene as compared to Fe{sub 13} and Ni{sub 13} clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters.},
doi = {10.1063/1.4893328},
journal = {Journal of Chemical Physics},
number = 7,
volume = 141,
place = {United States},
year = {Thu Aug 21 00:00:00 EDT 2014},
month = {Thu Aug 21 00:00:00 EDT 2014}
}