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

Title: Geometry and electronic structure of iridium adsorbed on graphene

Abstract

We report investigation of the geometry and electronic structure of iridium atoms adsorbed onto graphene through a combined experimental and theoretical study. Ir atoms were deposited onto a flake of graphene on a Pt(111) surface and found to form clusters even at low temperatures. The areal density of the observed clusters on the graphene flake suggests the clusters are most likely pairs of Ir atoms. Theoretical ab initio density functional (DFT) calculations indicate that these Ir dimers are oriented horizontally, near neighboring “bridge” sites of the graphene lattice, as this configuration has the strongest adsorption energy of all high-symmetry configurations for the Ir dimer. A large peak in the local density of states (LDOS) at the Dirac point energy was measured via scanning tunneling spectroscopy, and this result is reproduced by a DFT calculation of the LDOS. The peak at the Dirac point energy is found to be from the Ir s and p states. The LDOS in the monomer case was also calculated, and is found to significantly differ from the experimentally determined data, further supporting the hypothesis of low-temperature clustering.

Authors:
 [1];  [1];  [2];  [3];  [1];  [1];  [1];  [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
  2. Donostia International Physics Center (DIPC) (Spain); Centro Fisica de Materiales (CSIC-UPV/EHU), San Sebastian (Spain); Ikerbasque, Basque Foundation for Science, Bilbao (Spain)
  3. Univ. of California, Riverside, CA (United States). Dept. of Mechanical Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1542460
DOE Contract Number:  
AC02-05-CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 7; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Barker, Bradford A., Bradley, Aaron J., Ugeda, Miguel M., Coh, Sinisa, Zettl, Alex, Crommie, Michael F., Louie, Steven G., and Cohen, Marvin L. Geometry and electronic structure of iridium adsorbed on graphene. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.075431.
Barker, Bradford A., Bradley, Aaron J., Ugeda, Miguel M., Coh, Sinisa, Zettl, Alex, Crommie, Michael F., Louie, Steven G., & Cohen, Marvin L. Geometry and electronic structure of iridium adsorbed on graphene. United States. doi:10.1103/PhysRevB.99.075431.
Barker, Bradford A., Bradley, Aaron J., Ugeda, Miguel M., Coh, Sinisa, Zettl, Alex, Crommie, Michael F., Louie, Steven G., and Cohen, Marvin L. Fri . "Geometry and electronic structure of iridium adsorbed on graphene". United States. doi:10.1103/PhysRevB.99.075431.
@article{osti_1542460,
title = {Geometry and electronic structure of iridium adsorbed on graphene},
author = {Barker, Bradford A. and Bradley, Aaron J. and Ugeda, Miguel M. and Coh, Sinisa and Zettl, Alex and Crommie, Michael F. and Louie, Steven G. and Cohen, Marvin L.},
abstractNote = {We report investigation of the geometry and electronic structure of iridium atoms adsorbed onto graphene through a combined experimental and theoretical study. Ir atoms were deposited onto a flake of graphene on a Pt(111) surface and found to form clusters even at low temperatures. The areal density of the observed clusters on the graphene flake suggests the clusters are most likely pairs of Ir atoms. Theoretical ab initio density functional (DFT) calculations indicate that these Ir dimers are oriented horizontally, near neighboring “bridge” sites of the graphene lattice, as this configuration has the strongest adsorption energy of all high-symmetry configurations for the Ir dimer. A large peak in the local density of states (LDOS) at the Dirac point energy was measured via scanning tunneling spectroscopy, and this result is reproduced by a DFT calculation of the LDOS. The peak at the Dirac point energy is found to be from the Ir s and p states. The LDOS in the monomer case was also calculated, and is found to significantly differ from the experimentally determined data, further supporting the hypothesis of low-temperature clustering.},
doi = {10.1103/PhysRevB.99.075431},
journal = {Physical Review B},
issn = {2469-9950},
number = 7,
volume = 99,
place = {United States},
year = {2019},
month = {2}
}

Works referenced in this record:

Hydrogen adsorption on palladium dimer decorated graphene: A bonding study
journal, April 2012


Impurity-Induced Spin-Orbit Coupling in Graphene
journal, July 2009


Scanning tunneling microscopy of Cu, Ag, Au and Al adatoms, small clusters, and islands on graphite
journal, September 1989


Quantum anomalous Hall effect in graphene from Rashba and exchange effects
journal, October 2010


Unoccupied surface state on Pt(111) revealed by scanning tunneling spectroscopy
journal, November 2005


Self-consistent pseudopotential method for localized configurations: Molecules
journal, December 1975

  • Cohen, Marvin L.; Schlüter, M.; Chelikowsky, James R.
  • Physical Review B, Vol. 12, Issue 12
  • DOI: 10.1103/PhysRevB.12.5575

Giant Topological Insulator Gap in Graphene with 5 d Adatoms
journal, December 2012


Engineering a Robust Quantum Spin Hall State in Graphene via Adatom Deposition
journal, October 2011


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

Electrically Tunable Quantum Anomalous Hall Effect in Graphene Decorated by 5 d Transition-Metal Adatoms
journal, February 2012


Graphene on Pt(111): Growth and substrate interaction
journal, December 2009


STM study of sputter-deposited Al clusters in chemical interaction with graphite (0001) surfaces
journal, September 1992


Impact of complex adatom-induced interactions on quantum spin Hall phases
journal, August 2018

  • Santos, Flaviano José dos; Bahamon, Dario A.; Muniz, Roberto B.
  • Physical Review B, Vol. 98, Issue 8
  • DOI: 10.1103/PhysRevB.98.081407

Adsorption and Dissociation of Molecular Hydrogen on Palladium Clusters Supported on Graphene
journal, September 2012

  • Cabria, I.; López, M. J.; Fraile, S.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 40
  • DOI: 10.1021/jp305635w

Strong spin–orbit splitting in graphene with adsorbed Au atoms
journal, January 2012


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Engineering quantum anomalous/valley Hall states in graphene via metal-atom adsorption: An ab-initio study
journal, November 2011


Point Defects on Graphene on Metals
journal, September 2011


Pseudopotentials periodic table: From H to Pu
journal, December 2014


The electronic properties of graphene
journal, January 2009

  • Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
  • Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
  • DOI: 10.1103/RevModPhys.81.109

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Imprint of transition metal d orbitals on a graphene Dirac cone
journal, December 2013


Diffusion of single adatoms of platinum, iridium and gold on platinum surfaces
journal, January 1978


Transport study of graphene adsorbed with indium adatoms
journal, February 2015


First-principles study of metal adatom adsorption on graphene
journal, June 2008


Graphene on the Ir(111) surface: from van der Waals to strong bonding
journal, November 2010


Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals
journal, April 2018


Topological insulators in transition-metal intercalated graphene: The role of d electrons in significantly increasing the spin-orbit gap
journal, June 2013


Local-density approximation: Cohesion in the transition metals and sd promotion in the transition-metal atoms
journal, January 1991