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Title: Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [4]
  1. Department of Electrical Engineering and Automation, School of Electrical Engineering, Aalto University, 02150 Espoo, Finland
  2. Department of Engineering, University of Cambridge, Cambridge CB2 1PZ, United Kingdom
  3. Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States
  4. Department of Electrical Engineering and Automation, School of Electrical Engineering, Aalto University, 02150 Espoo, Finland; Department of Applied Physics, Aalto University, 02150 Espoo, Finland
Publication Date:
Research Org.:
Aalto Univ., Otaniemi (Finland); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1575821
Alternate Identifier(s):
OSTI ID: 1575919; OSTI ID: 1596276
Grant/Contract Number:  
AC02-76SF00515; 310574; 285526; 730897
Resource Type:
Published Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Name: Chemistry of Materials Journal Volume: 31 Journal Issue: 22; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Aarva, Anja, Deringer, Volker L., Sainio, Sami, Laurila, Tomi, and Caro, Miguel A. Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra. United States: N. p., 2019. Web. doi:10.1021/acs.chemmater.9b02049.
Aarva, Anja, Deringer, Volker L., Sainio, Sami, Laurila, Tomi, & Caro, Miguel A. Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra. United States. doi:https://doi.org/10.1021/acs.chemmater.9b02049
Aarva, Anja, Deringer, Volker L., Sainio, Sami, Laurila, Tomi, and Caro, Miguel A. Mon . "Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra". United States. doi:https://doi.org/10.1021/acs.chemmater.9b02049.
@article{osti_1575821,
title = {Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra},
author = {Aarva, Anja and Deringer, Volker L. and Sainio, Sami and Laurila, Tomi and Caro, Miguel A.},
abstractNote = {},
doi = {10.1021/acs.chemmater.9b02049},
journal = {Chemistry of Materials},
number = 22,
volume = 31,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1021/acs.chemmater.9b02049

Citation Metrics:
Cited by: 5 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations
journal, October 2019


First Experimental Evidence of a C-1 s Core Exciton in Amorphous Carbon Films
journal, August 1995


A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts
journal, December 2017

  • Delesma, Francisco A.; Van den Bossche, Maxime; Grönbeck, Henrik
  • ChemPhysChem, Vol. 19, Issue 2
  • DOI: 10.1002/cphc.201701135

Structure of water adsorbed on the open Cu(110) surface: H-up, H-down, or both?
journal, October 2006


Connecting Dopant Bond Type with Electronic Structure in N-Doped Graphene
journal, July 2012

  • Schiros, Theanne; Nordlund, Dennis; Pálová, Lucia
  • Nano Letters, Vol. 12, Issue 8
  • DOI: 10.1021/nl301409h

Spectroscopic observation of oxygen dissociation on nitrogen-doped graphene
journal, August 2017


Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
journal, October 2004


An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code
journal, November 2011

  • Ljungberg, M. P.; Mortensen, J. J.; Pettersson, L. G. M.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 184, Issue 8-10
  • DOI: 10.1016/j.elspec.2011.05.004

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
journal, November 2017


Hybrid carbon based nanomaterials for electrochemical detection of biomolecules
journal, July 2017


Electron transport determines the electrochemical properties of tetrahedral amorphous carbon (ta-C) thin films
journal, January 2017


On representing chemical environments
journal, May 2013


Amorphous carbon as a bio-mechanical coating — mechanical properties and biological applications
journal, February 2001


Periodic boundary conditions in ab initio calculations
journal, February 1995


Enhanced secondary electron yield from oxidized regions on amorphous carbon films studied by x-ray spectromicroscopy
journal, September 1999

  • Díaz, Javier; Anders, Simone; Cossy-Favre, Aline
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 17, Issue 5
  • DOI: 10.1116/1.581938

Ab Initio Theory of Dynamical Core-Hole Screening in Graphite from X-Ray Absorption Spectra
journal, April 2005


Physisorption-Induced C-H Bond Elongation in Methane
journal, April 2006


Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010


XPS O 1s binding energies for polymers containing hydroxyl, ether, ketone and ester groups
journal, May 1991

  • López, Gabriel P.; Castner, David G.; Ratner, Buddy D.
  • Surface and Interface Analysis, Vol. 17, Issue 5
  • DOI: 10.1002/sia.740170508

Initial Fe 3 O 4 (100) Formation on Fe(100)
journal, May 2019

  • Soldemo, Markus; Vandichel, Matthias; Grönbeck, Henrik
  • The Journal of Physical Chemistry C, Vol. 123, Issue 26
  • DOI: 10.1021/acs.jpcc.9b04625

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Integrated Carbon Nanostructures for Detection of Neurotransmitters
journal, June 2015


Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations
journal, April 2009

  • Barinov, Alexei; Malcioǧlu, O. Bariş; Fabris, Stefano
  • The Journal of Physical Chemistry C, Vol. 113, Issue 21
  • DOI: 10.1021/jp902051d

Dynamical effects in x-ray absorption spectra of graphene and monolayered h -BN on Ni(111)
journal, February 2010


Offset-corrected Δ -Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids
journal, July 2016


Electrochemical reactions of catechol, methylcatechol and dopamine at tetrahedral amorphous carbon (ta-C) thin film electrodes
journal, October 2015


A near edge X-ray absorption fine structure study of oxidized single crystal and polycrystalline diamond surfaces
journal, May 2014


Role of surface-electrical properties on the cell-viability of carbon thin films grown in nanodomain morphology
journal, May 2016


Reconstruction of the diamond (111) surface
journal, November 1992


X-ray absorption spectroscopy study of different solid carbon modifications
journal, July 1997

  • Bressler, P. R.; Lübbe, M.; Zahn, D. R. T.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 15, Issue 4
  • DOI: 10.1116/1.580613

Observation of a C- 1 s Core Exciton in Diamond
journal, April 1985


Comparing molecules and solids across structural and alchemical space
journal, January 2016

  • De, Sandip; Bartók, Albert P.; Csányi, Gábor
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 20
  • DOI: 10.1039/C6CP00415F

On the Nature of Oxygen-Containing Surface Groups on Carbon Nanofibers and Their Role for Platinum Deposition—An XPS and Titration Study
journal, May 2009

  • Plomp, A. J.; Su, D. S.; Jong, K. P. de
  • The Journal of Physical Chemistry C, Vol. 113, Issue 22
  • DOI: 10.1021/jp900637q

Quantum confinement-induced tunable exciton states in graphene oxide
journal, July 2013

  • Lee, Dongwook; Seo, Jiwon; Zhu, Xi
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep02250

Structural Defects in Graphene
journal, November 2010

  • Banhart, Florian; Kotakoski, Jani; Krasheninnikov, Arkady V.
  • ACS Nano, Vol. 5, Issue 1
  • DOI: 10.1021/nn102598m

Automated generation and ensemble-learned matching of X-ray absorption spectra
journal, March 2018


Characterization and Electrochemical Properties of Oxygenated Amorphous Carbon (a-C) Films
journal, December 2016


A NEXAFS characterization of ion-beam-assisted carbon-sputtered thin films
journal, April 1995


Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning
journal, September 2018


Electronic structure of graphite oxide and thermally reduced graphite oxide
journal, April 2011


Core level binding energies of functionalized and defective graphene
journal, January 2014

  • Susi, Toma; Kaukonen, Markus; Havu, Paula
  • Beilstein Journal of Nanotechnology, Vol. 5
  • DOI: 10.3762/bjnano.5.12

Intrinsic core level photoemission of suspended monolayer graphene
journal, July 2018


On the origin of core-level binding energy shifts
journal, December 1995


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Multi-walled carbon nanotubes (MWCNTs) grown directly on tetrahedral amorphous carbon (ta-C): An interfacial study
journal, June 2015


Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study
journal, June 2017

  • Aarva, Anja; Laurila, Tomi; Caro, Miguel A.
  • The Journal of Chemical Physics, Vol. 146, Issue 23
  • DOI: 10.1063/1.4986521

Orientation of graphitic planes during the bias-enhanced nucleation of diamond on silicon: An x-ray absorption near-edge study
journal, November 1998

  • Jiménez, Ignacio; Mar Garcı́a, M.; Albella, José M.
  • Applied Physics Letters, Vol. 73, Issue 20
  • DOI: 10.1063/1.122627

Calculation of the graphene C 1 s core level binding energy
journal, February 2015


Functional dependence of core-excitation energies
journal, December 2004

  • Takahashi, Osamu; Pettersson, Lars G. M.
  • The Journal of Chemical Physics, Vol. 121, Issue 21
  • DOI: 10.1063/1.1809610

X-ray photoelectron spectroscopy: Progress and perspectives
journal, May 2010


Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
journal, February 2019

  • Michelitsch, Georg S.; Reuter, Karsten
  • The Journal of Chemical Physics, Vol. 150, Issue 7
  • DOI: 10.1063/1.5083618

Diamond-like amorphous carbon
journal, May 2002


Tunable Magnetism in Carbon‐Ion‐Implanted Highly Oriented Pyrolytic Graphite
journal, December 2008


XPS determination of oxygen-containing functional groups on carbon-fibre surfaces and the cleaning of these surfaces
journal, October 1990

  • Desimoni, E.; Casella, G. I.; Morone, A.
  • Surface and Interface Analysis, Vol. 15, Issue 10
  • DOI: 10.1002/sia.740151011

X-ray absorption spectroscopy (XAS) study of dip deposited a-C:H(OH) thin films
journal, August 2004


Overoxidation of carbon-fiber microelectrodes enhances dopamine adsorption and increases sensitivity
journal, January 2003

  • Heien, Michael L. A. V.; Phillips, Paul E. M.; Stuber, Garret D.
  • The Analyst, Vol. 128, Issue 12, p. 1413-1419
  • DOI: 10.1039/b307024g

High-throughput computational X-ray absorption spectroscopy
journal, July 2018


Thermal Stability and Reducibility of Oxygen-Containing Functional Groups on Multiwalled Carbon Nanotube Surfaces: A Quantitative High-Resolution XPS and TPD/TPR Study
journal, October 2008

  • Kundu, Shankhamala; Wang, Yuemin; Xia, Wei
  • The Journal of Physical Chemistry C, Vol. 112, Issue 43
  • DOI: 10.1021/jp804413a

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

  • Blum, Volker; Gehrke, Ralf; Hanke, Felix
  • Computer Physics Communications, Vol. 180, Issue 11
  • DOI: 10.1016/j.cpc.2009.06.022

The effect of hydrogen on the electronic and bonding properties of amorphous carbon
journal, November 2006


The Structure of Graphite Oxide: Investigation of Its Surface Chemical Groups
journal, May 2010

  • Lee, D. W.; De Los Santos V., L.; Seo, J. W.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 17
  • DOI: 10.1021/jp1002275

Absolute Binding Energies of Core Levels in Solids from First Principles
journal, January 2017


Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis
journal, August 2018

  • Golze, Dorothea; Wilhelm, Jan; van Setten, Michiel J.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 9
  • DOI: 10.1021/acs.jctc.8b00458

Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory
journal, September 2018


X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α -quartz
journal, November 2002

  • Taillefumier, Mathieu; Cabaret, Delphine; Flank, Anne-Marie
  • Physical Review B, Vol. 66, Issue 19
  • DOI: 10.1103/PhysRevB.66.195107

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
journal, July 2019


Electronic and atomic structure of amorphous carbon
journal, February 1987


Machine learning based interatomic potential for amorphous carbon
journal, March 2017


SU-8 based pyrolytic carbon for the electrochemical detection of dopamine
journal, January 2017

  • Peltola, Emilia; Heikkinen, Joonas J.; Sovanto, Katariina
  • Journal of Materials Chemistry B, Vol. 5, Issue 45
  • DOI: 10.1039/C7TB02469J

The characterization of activated carbons with oxygen and nitrogen surface groups
journal, January 1997


Growth Mechanism and Origin of High s p 3 Content in Tetrahedral Amorphous Carbon
journal, April 2018