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

Title: Interfacial engineering of phthalocyanine molecules on graphitic and metal substrates

Journal Article · · Molecular Simulation
 [1]
  1. Center for Interfacial Reaction Engineering and School of Chemical, Biological, and Materials Engineering, Gallogly College of Engineering, The University of Oklahoma, Norman, OK, USA

Not provided.

Research Organization:
Univ. of Oklahoma, Norman, OK (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0004600
OSTI ID:
1535391
Journal Information:
Molecular Simulation, Vol. 43, Issue 5-6; ISSN 0892-7022
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English

References (109)

Self-Assembly of Cobalt-Phthalocyanine Molecules on Epitaxial Graphene on Ir(111) journal September 2012
Generalized Gradient Approximation Made Simple journal October 1996
Comparative Gas Sensing in Cobalt, Nickel, Copper, Zinc, and Metal-Free Phthalocyanine Chemiresistors journal January 2009
Comment on “Periodically Rippled Graphene: Growth and Spatially Resolved Electronic Structure” journal August 2008
Comparison of electronic structure and template function of single-layer graphene and a hexagonal boron nitride nanomesh on Ru(0001) journal January 2009
Simulation of surface processes journal January 2011
Projector augmented-wave method journal December 1994
Interface between FePc and Ni(111): Influence of Graphene Buffer Layers journal May 2014
Metal–organic interaction probed by First Principles STM simulations journal September 2010
Van der Waals density functionals applied to solids journal May 2011
Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces:  A Structural and Vibrational Comparison from First Principles journal May 2004
Pinning of graphene to Ir(111) by flat Ir dots journal April 2008
Comparison of the Carbonyl and Nitrosyl Complexes Formed by Adsorption of CO and NO on Monolayers of Iron Phthalocyanine on Au(111) journal November 2011
Direct quantitative identification of the “surface trans-effect” journal January 2016
Controlling spins in adsorbed molecules by a chemical switch journal August 2010
Carbon Dioxide Reduction at a Metal Phthalocyanine Catalyzed Carbon Electrode journal January 1984
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Promotion of oxygen reduction by a bio-inspired tethered iron phthalocyanine carbon nanotube-based catalyst journal June 2013
Structural study of monolayer cobalt phthalocyanine adsorbed on graphite journal February 2013
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory journal May 2016
Reversible Change of the Spin State in a Manganese Phthalocyanine by Coordination of CO Molecule journal October 2012
Evolution of Kondo Resonance from a Single Impurity Molecule to the Two-Dimensional Lattice journal May 2011
Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111) journal August 2015
Density functional theory in surface chemistry and catalysis journal January 2011
Simultaneous Reduction of CO 2 and Splitting of H 2 O by a Single Immobilized Cobalt Phthalocyanine Electrocatalyst journal April 2016
Insights into Current Limitations of Density Functional Theory journal August 2008
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Covalent organic frameworks comprising cobalt porphyrins for catalytic CO 2 reduction in water journal August 2015
Epitaxial Growth of Iron Phthalocyanine at the Initial Stage on Au(111) Surface journal February 2007
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Periodicity, work function and reactivity of graphene on Ru(0001) from first principles journal April 2010
Electronic ground state of iron(II) phthalocyanine as determined from accurate diffraction data journal September 1983
Molecule–Substrate Coupling between Metal Phthalocyanines and Epitaxial Graphene Grown on Ru(0001) and Pt(111) journal June 2012
Graphene-Induced Magnetic Anisotropy of a Two-Dimensional Iron Phthalocyanine Network journal April 2015
Role of Dispersion Forces in the Structure of Graphene Monolayers on Ru Surfaces journal May 2011
Strong Interaction of MnPc on Ni(111): Influence of Graphene Buffer Layer journal November 2014
Challenges for Density Functional Theory journal December 2011
The adsorption of iron phthalocyanine on graphite: A scanning tunnelling microscopy study journal September 2007
Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn journal July 2002
Porphyrins and phthalocyanines in solar photovoltaic cells journal September 2010
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Oxygen structures on Fe(110) journal March 2003
Spin- and Energy-Dependent Tunneling through a Single Molecule with Intramolecular Spatial Resolution journal July 2010
Van der Waals Density Functional for General Geometries journal June 2004
S = 1 Spin State of Divalent Iron. I. Magnetic Properties of Phthalocyanine Iron (II) journal October 1968
S = 1 Spin State of Divalent Iron. II. A Mössbauer‐Effect Study of Phthalocyanine Iron (II) journal October 1968
Long-range electron tunnelling in oligo-porphyrin molecular wires journal July 2011
Graphene on metal surfaces journal June 2009
Depopulation of Single-Phthalocyanine Molecular Orbitals upon Pyrrolic-Hydrogen Abstraction on Graphene journal January 2016
Towards the computational design of solid catalysts journal April 2009
Porphyrins at interfaces journal January 2015
Impact of surface chemistry journal September 2010
A Cytochrome c Oxidase Model Catalyzes Oxygen to Water Reduction Under Rate-Limiting Electron Flux journal March 2007
Tuning the catalytic activity of Ag(110)-supported Fe phthalocyanine in the oxygen reduction reaction journal October 2012
Graphene on Ru(0001): Contact Formation and Chemical Reactivity on the Atomic Scale journal November 2010
Chemical accuracy for the van der Waals density functional journal December 2009
Electronic and magnetic properties of molecule-metal interfaces: Transition-metal phthalocyanines adsorbed on Ag(100) journal April 2012
Electronic and Magnetic Properties of Metal Phthalocyanines on Au(111) Surface: A First-Principles Study journal August 2008
Graphene on Ir(111): Physisorption with Chemical Modulation journal July 2011
Symmetry-Driven Novel Kondo Effect in a Molecule journal August 2012
The cis- and trans-effects of ligands journal January 1973
Fresh perspectives for surface coordination chemistry journal June 2009
Biochemical significance of porphyrin .pi. cation radicals journal January 1974
Reproducibility in density functional theory calculations of solids journal March 2016
Electron spectroscopy study of the initial stages of iron phthalocyanine growth on highly oriented pyrolitic graphite journal December 2009
Ultrahigh electron mobility in suspended graphene journal June 2008
Adsorption of ammonia on multilayer iron phthalocyanine journal March 2011
Ammonia adsorption on iron phthalocyanine on Au(111): Influence on adsorbate–substrate coupling and molecular spin journal March 2011
Structure Determination of the Coincidence Phase of Graphene on Ru(0001) journal April 2010
Chemical origin of a graphene moiré overlayer on Ru(0001) journal January 2008
Multiplet Splitting of Metal-Atom Electron Binding Energies journal October 1970
Energetics and Hierarchical Interactions of Metal–Phthalocyanines Adsorbed on Graphene/Ir(111) journal August 2013
Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations journal September 2011
Why gold is the noblest of all the metals journal July 1995
Higher-accuracy van der Waals density functional journal August 2010
Tuning the spin state of iron phthalocyanine by ligand adsorption journal November 2010
Adsorption of Palladium Phthalocyanine on Graphite:  STM and LEED Study journal June 2004
Site-Specific Kondo Effect at Ambient Temperatures in Iron-Based Molecules journal September 2007
Tunability of Supramolecular Kagome Lattices of Magnetic Phthalocyanines Using Graphene-Based Moiré Patterns as Templates journal October 2009
Inhomogeneous Electron Gas journal November 1964
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals journal July 2015
Inhomogeneous Electron Gas journal March 1973
Tunable magnetoresistance in an asymmetrically coupled single-molecule junction journal January 2015
Unidirectional Spin-Dependent Molecule-Ferromagnet Hybridized States Anisotropy in Cobalt Phthalocyanine Based Magnetic Tunnel Junctions journal May 2015
Room-Temperature Reactions for Self-Cleaning Molecular Nanosensors journal January 2013
Coverage-Driven Electronic Decoupling of Fe-Phthalocyanine from a Ag(111) Substrate journal May 2011
The Surface Trans Effect: Influence of Axial Ligands on the Surface Chemical Bonds of Adsorbed Metalloporphyrins journal April 2011
Scanning Tunneling Microscopy of Metal Phthalocyanines:  d 6 and d 8 Cases journal July 1997
Scanning tunneling microscope study of iron(II) phthalocyanine growth on metals and insulating surfaces journal February 2008
Key to control and advance myriad technologies journal January 2011
On-surface coordination chemistry of planar molecular spin systems: novel magnetochemical effects induced by axial ligands journal January 2012
Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg journal June 2001
Reversible Manipulation of the Magnetic Coupling of Single Molecular Spins in Fe-Porphyrins to a Ferromagnetic Substrate journal May 2011
Pyridine Adsorption on Single-Layer Iron Phthalocyanine on Au(111) journal September 2011
STM and STS investigation of ultrathin tin phthalocyanine layers adsorbed on HOPG() and Au() journal January 2001
Reaction of Phthalocyanines with Graphene on Ir(111) journal July 2015
Scanning tunneling microscopy study of metal-free phthalocyanine monolayer structures on graphite journal September 2007
Spin-mixed ground state of Fe phthalocyanine and the temperature-dependent branching ratio in X-ray absorption spectroscopy journal August 1988
Mixed-valence behavior and strong correlation effects of metal phthalocyanines adsorbed on metals journal June 2011
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties journal August 2020
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
Structure determination of the coincidence phase of graphene on Ru(0001) text January 2010
Comparison of electronic structure and template function of single-layer graphene and a hexagonal boron nitride nanomesh on Ru(0001) text January 2009
Ultrahigh electron mobility in suspended graphene text January 2008
Chemical accuracy for the van der Waals density functional preprint January 2009
Van der Waals density functionals applied to solids text January 2011
Tunable magnetoresistance in an asymmetrically coupled single molecule junction text January 2015
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory text January 2016

Similar Records

Interfacial engineering of phthalocyanine molecules on graphitic and metal substrates
Journal Article · Tue Dec 20 00:00:00 EST 2016 · Molecular Simulation · OSTI ID:1535391

Molecule-substrate interaction channels of metal-phthalocyanines on graphene on Ni(111) surface
Journal Article · Mon Mar 07 00:00:00 EST 2011 · Journal of Chemical Physics · OSTI ID:1535391

Single molecule tunneling spectroscopy investigation of reversibly switched dipolar vanadyl phthalocyanine on graphite
Journal Article · Mon Mar 17 00:00:00 EDT 2014 · Applied Physics Letters · OSTI ID:1535391

Related Subjects