Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C 60

Stefanou, M.; Chandler, H. J.; Mignolet, B.; Williams, E.; Nanoh, S. A.; Thompson, J. O. F.; Remacle, F.; Schaub, R.; Campbell, E. E. B.

doi:10.1039/C8NR07088A

Title: Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C ₆₀

Abstract

Gas phase photoelectron spectroscopy (Rydberg Fingerprint Spectroscopy), TDDFT calculations and low temperature STM studies are combined to provide detailed information on the properties of the diffuse, low-lying Rydberg-like SAMO states of isolated Li@C₆₀ endohedral fullerenes. The presence of the encapsulated Li is shown by the calculations to produce a significant distortion of the lowest-lying S- and P-SAMOs that is dependent on the position of the Li inside the fullerene cage. Under the high temperature conditions of the gas phase experiments, the Li is mobile and able to access different positions within the cage. This is accounted for in the comparison with theory that shows a very good agreement of the photoelectron angular distributions, allowing the symmetry of the observed SAMO states to be identified. When adsorbed on a metal substrate at low temperature, a strong interaction between the low-lying SAMOs and the metal substrate moves these states to energies much closer to the Fermi energy compared to the situation for empty C₆₀ while the Li remains frozen in an off-centre position.

Authors:

^[1];

^[2];

^[3]; Williams, E. ^[1]; Nanoh, S. A. ^[2]; Thompson, J. O. F. ^[1];

^[3];

^[2];

^[4]

EaStCHEM and School of Chemistry, University of Edinburgh, Edinburgh, UK
EaStCHEM and School of Chemistry, University of St Andrews, UK
Theoretical Physical Chemistry, Research Unit MOLSYS, University of Liège, B4000 Liège, Belgium
EaStCHEM and School of Chemistry, University of Edinburgh, Edinburgh, UK, Division of Quantum Phases and Devices

Publication Date:: 2019-02-07

Research Org.:: Wayne State Univ., Detroit, MI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1479118

Alternate Identifier(s):: OSTI ID: 1611909

Grant/Contract Number:: SC0012628

Resource Type:: Published Article

Journal Name:: Nanoscale

Additional Journal Information:: Journal Name: Nanoscale Journal Volume: 11 Journal Issue: 6; Journal ID: ISSN 2040-3364

Publisher:: Royal Society of Chemistry

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Science & Technology - Other Topics; Materials Science; Physics

Citation Formats


                    Stefanou, M., Chandler, H. J., Mignolet, B., Williams, E., Nanoh, S. A., Thompson, J. O. F., Remacle, F., Schaub, R., and Campbell, E. E. B. Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C 60.  United Kingdom: N. p., 2019. 
Web.  doi:10.1039/C8NR07088A.

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                    Stefanou, M., Chandler, H. J., Mignolet, B., Williams, E., Nanoh, S. A., Thompson, J. O. F., Remacle, F., Schaub, R., & Campbell, E. E. B. Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C 60.  United Kingdom.  https://doi.org/10.1039/C8NR07088A

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                    Stefanou, M., Chandler, H. J., Mignolet, B., Williams, E., Nanoh, S. A., Thompson, J. O. F., Remacle, F., Schaub, R., and Campbell, E. E. B. Thu .  
"Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C 60".  United Kingdom.  https://doi.org/10.1039/C8NR07088A.

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@article{osti_1479118,

  title        = {Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C 60},

  author       = {Stefanou, M. and Chandler, H. J. and Mignolet, B. and Williams, E. and Nanoh, S. A. and Thompson, J. O. F. and Remacle, F. and Schaub, R. and Campbell, E. E. B.},

  abstractNote = {Gas phase photoelectron spectroscopy (Rydberg Fingerprint Spectroscopy), TDDFT calculations and low temperature STM studies are combined to provide detailed information on the properties of the diffuse, low-lying Rydberg-like SAMO states of isolated Li@C60 endohedral fullerenes. The presence of the encapsulated Li is shown by the calculations to produce a significant distortion of the lowest-lying S- and P-SAMOs that is dependent on the position of the Li inside the fullerene cage. Under the high temperature conditions of the gas phase experiments, the Li is mobile and able to access different positions within the cage. This is accounted for in the comparison with theory that shows a very good agreement of the photoelectron angular distributions, allowing the symmetry of the observed SAMO states to be identified. When adsorbed on a metal substrate at low temperature, a strong interaction between the low-lying SAMOs and the metal substrate moves these states to energies much closer to the Fermi energy compared to the situation for empty C60 while the Li remains frozen in an off-centre position.},

  doi          = {10.1039/C8NR07088A},

  journal      = {Nanoscale},

  number       = 6,

  volume       = 11,

  place        = {United Kingdom},

  year         = {2019},

  month        = {2}

}

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Title: Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C 60

Abstract

Citation Formats

How free are encapsulated atoms in C60? journal, April 1994

Probing excited electronic states and ionisation mechanisms of fullerenes journal, January 2013

Time-efficient computation of the electronic structure of the C60 super-atom molecular orbital (SAMO) states in TDDFT conference, January 2016

Angular-resolved Photoelectron Spectroscopy of Superatom Orbitals of Fullerenes journal, April 2012

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Angular Distribution of Photoelectrons journal, January 1968

Channel switching in above-threshold ionization of xenon journal, May 1998

Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers conference, January 2017

Conductance and EPR study of the endohedral fullerene Li@C60 journal, February 2005

Spatially resolved conductance of oriented C 60 journal, June 2008

Thermal desorption spectroscopy of fullerene films containing endohedral Li@C 60 journal, March 1998

Fourier Transform Infrared and Raman Spectroscopic Study of Chromatographically Isolated Li@C 60 and Li@C 70 journal, October 2003

Electronic spectra and transitions of the fullerene C60 journal, March 1992

Electron-spectroscopy study of LiC 60 : Charge transfer and dimer formation journal, August 2000

Third-Order Susceptibility of Li@C60 journal, March 1999

Erratum: Angular Distribution of Photoelectrons journal, November 1968

Visible and ultraviolet photoelectron spectroscopy of fullerenes using femtosecond laser pulses journal, January 2013

Endohedral fullerene production journal, August 1996

Preparation of endohedral fullerene containing lithium (Li@C60) and isolation as pure hexafluorophosphate salt ([Li+@C60][PF6−]) journal, January 2012

Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C 60 journal, November 2015

Tunneling Motion and Antiferroelectric Ordering of Lithium Cations Trapped inside Carbon Cages journal, September 2016

A layered ionic crystal of polar Li@C60 superatoms journal, June 2010

Hot electron production and diffuse excited states in C 70 , C 82 , and Sc 3 N@C 80 characterized by angular-resolved photoelectron spectroscopy journal, August 2013

Atomlike, Hollow-Core-Bound Molecular Orbitals of C60 journal, April 2008

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Lanthanum complexes of spheroidal carbon shells journal, December 1985

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Rotational dynamics of endohedral C60 fullerene complexes journal, November 1997

Endohedral metallofullerenes journal, May 2000

Super-atom molecular orbital excited states of fullerenes journal, September 2016

C60 as a Faraday cage journal, January 2004

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Photoionisation and photofragmentation of Li@C60 journal, June 2000

Photoemission study of Li@C60 journal, May 2016

The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites journal, March 2009

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) journal, July 2004

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal, November 1994

Single-photon ionization of C60- and C70-fullerene with synchrotron radiation: determination of the ionization potential of C60 journal, January 1992

Enhanced Photoinduced Electron-Transfer Reduction of Li + @C 60 in Comparison with C 60 journal, August 2012

Imaging isodensity contours of molecular states with STM journal, November 2017

Current-Driven Dynamics in Molecular Junctions: Endohedral Fullerenes journal, September 2011

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Title: Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C ₆₀

How free are encapsulated atoms in C60?
journal, April 1994

Probing excited electronic states and ionisation mechanisms of fullerenes
journal, January 2013

Time-efficient computation of the electronic structure of the C60 super-atom molecular orbital (SAMO) states in TDDFT
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journal, December 2009

Angular Distribution of Photoelectrons
journal, January 1968

Channel switching in above-threshold ionization of xenon
journal, May 1998

Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers
conference, January 2017

Conductance and EPR study of the endohedral fullerene Li@C60
journal, February 2005

Spatially resolved conductance of oriented C ₆₀
journal, June 2008

Thermal desorption spectroscopy of fullerene films containing endohedral Li@C 60
journal, March 1998

Fourier Transform Infrared and Raman Spectroscopic Study of Chromatographically Isolated Li@C ₆₀ and Li@C ₇₀
journal, October 2003

Electronic spectra and transitions of the fullerene C60
journal, March 1992

Electron-spectroscopy study of ${LiC}_{60} :$ Charge transfer and dimer formation
journal, August 2000

Third-Order Susceptibility of Li@C60
journal, March 1999

Erratum: Angular Distribution of Photoelectrons
journal, November 1968

Visible and ultraviolet photoelectron spectroscopy of fullerenes using femtosecond laser pulses
journal, January 2013

Endohedral fullerene production
journal, August 1996

Preparation of endohedral fullerene containing lithium (Li@C60) and isolation as pure hexafluorophosphate salt ([Li+@C60][PF6−])
journal, January 2012

Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C ₆₀
journal, November 2015

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journal, September 2016

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journal, August 2013

Atomlike, Hollow-Core-Bound Molecular Orbitals of C60
journal, April 2008

Probing Rapidly-Ionizing Super-Atom Molecular Orbitals in C ₆₀ : A Computational and Femtosecond Photoelectron Spectroscopy Study
journal, August 2013

Lanthanum complexes of spheroidal carbon shells
journal, December 1985

Interactions between fullerene (C60) and endohedral alkali atoms
journal, November 1992

Rotational dynamics of endohedral C60 fullerene complexes
journal, November 1997

Endohedral metallofullerenes
journal, May 2000

Super-atom molecular orbital excited states of fullerenes
journal, September 2016

C60 as a Faraday cage
journal, January 2004

Dynamics of Thermal Electron Emission from Highly Excited C ₆₀
journal, November 2013

Photoionisation and photofragmentation of Li@C60
journal, June 2000

Photoemission study of Li@C60
journal, May 2016

The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites
journal, March 2009

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Single-photon ionization of C60- and C70-fullerene with synchrotron radiation: determination of the ionization potential of C60
journal, January 1992

Enhanced Photoinduced Electron-Transfer Reduction of Li ⁺ @C ₆₀ in Comparison with C ₆₀
journal, August 2012

Imaging isodensity contours of molecular states with STM
journal, November 2017

Current-Driven Dynamics in Molecular Junctions: Endohedral Fullerenes
journal, September 2011

Production and LDMS characterisation of endohedral alkalifullerene films
journal, November 1997

Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics
journal, September 2008

Electronic structure of Li+@C60: Photoelectron spectroscopy of the Li+@C60[PF6−] salt and STM of the single Li+@C60 molecules on Cu(111)
journal, July 2018