Charge transfer dynamics in noble gas endofullerenes: intra- and extramolecular tunnelling

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STM image -- Fig 1(a). Note that the piezo calibration was inadvertently not changed from the 77 K configuration for this image recorded at 4.2 K, so that the raw x,y,z values in the image are too small. These have been corrected (by applying a linear correction factor of ~ 1.6) in the published data. (12.00Mb)

STM image of Pb thin film recorded at 77 K -- inset to Fig. 1(a). Ignore temperature value given in metadata in file. The true sample temperature is not recorded in the metadata -- instead, a default value (290 K) is saved. (3.001Mb)

STM image of 2D C60 island showing submolecular contrast. Note that the piezo calibration was inadvertently not changed from the 77 K configuration so that the raw x,y,z values in the image are too small. These have been corrected (by applying a linear correction factor of ~ 1.6) in the published data. (3.001Mb)

Fig. 1(c). STM image of Kr@C60. Note that the piezo calibration was inadvertently not changed from the 77 K configuration for this image recorded at 4.2 K, so that the raw x,y,z values in the image are too small. These have been corrected (by applying a linear correction factor of ~ 1.6) in the published data. (385.1Kb)

Fig. 1(d) -- Kr 3d photoemission spectrum acquired at Diamond Light Source, beamline I09. See https://www.nexusformat.org/ for details on file format or contact corresponding author (philip.moriarty@nottingham.ac.uk) for Python Jupyter Notebook used to open, plot, and fit spectrum. (1.371Mb)

Fig 2(a) -- coordinate file for converged atom-down geometry (9.868Kb)

Fig. 2(b) -- coordinate file for converged 6-6 bond-down geometry (9.869Kb)

Fig. 2(c) -- coordinate file for converged pentagon-down geometry (9.867Kb)

Fig. 2(d) -- coordinate file for converged hexagon-down geometry (17.52Kb)

Fig. 2(e)(i) -- STM image of Kr@C60 island. Note that the piezo calibration was inadvertently not changed from the 77 K configuration for this image recorded at 4.2 K, so that the raw x,y,z values in the image are too small. These have been corrected (by applying a linear correction factor of ~ 1.6) in the published data. (1.501Mb)

Fig. 2(e)(ii) -- STM image of Kr@C60 island. Note that the piezo calibration was inadvertently not changed from the 77 K configuration for this image recorded at 4.2 K, so that the raw x,y,z values in the image are too small. These have been corrected (by applying a linear correction factor of ~ 1.6) in the published data. (1.501Mb)

Fig. 2(e)(iii) -- STM image of Kr@C60 island. Note that the piezo calibration was inadvertently not changed from the 77 K configuration for this image recorded at 4.2 K, so that the raw x,y,z values in the image are too small. These have been corrected (by applying a linear correction factor of ~ 1.6) in the published data. (1.501Mb)

Fig. 3(a) C60. Nanonis binary grid spectroscopy file (.3ds format). Please contact the corresponding author (philip.moriarty@nottingham.ac.uk) for Python Jupyter Notebook code to open and plot the data in this file. (232.5Kb)

Fig. 3(a) Kr@C60. Nanonis binary grid spectroscopy file (.3ds format). Please contact the corresponding author (philip.moriarty@nottingham.ac.uk) for Python Jupyter Notebook code to open and plot the data in this file. (1.436Mb)

Fig. 3(b) Raw DFT DOS data for Kr@C60. Excel format. (638.0Kb)

Fig. 3(b) Raw DFT DOS data for C60. Excel format. (126.4Kb)

Fig. 4(b) Raw IETS spectra used to collate data shown in Fig. 4(b). Please contact the corresponding author (philip.moriarty@nottingham.ac.uk) if Python (Jupyter Notebook) code is required to open, display, and fit these data. (3.776Mb)

Fig. 4(a) Raw I(V), dI/dV(V), and d2I/dV2(V) data for Kr@C60 molecule. Nanonis ASCII format. (25.66Mb)

Fig. 5(a) -- Raw data file for dI/dV spectrum -- Kr@C60 (50.08Kb)

Fig. 5(b) -- Raw data file for dI/dV spectrum -- Kr@C60 (83.24Kb)

Fig. 6(a) -- Kr@C60 valence band spectrum (1.383Mb)

Fig. 6(a) -- Ar@C60 valence band spectrum (1.307Mb)

Fig. 6(b) A zip archive of LEED images at different incident beam energies, including the pattern used for Fig. 6(b). The temperature and duration in the filenames refer to the evaporator temperature and the duration of deposition. (1.508Mb)

Fig. 6(c) -- clean Pb(111) valence band spectrum (1.305Mb)

Fig. 6(c) -- valence band spectrum for approximate bilayer coverage of Ar@C60 on Pb(111) (1.302Mb)

Fig. 6(c) -- valence band spectrum for thin film of Ar@C60 on Pb(111) (1.307Mb)

Fig. 6(d) -- C 1s core-level spectrum -- approaximate bilayer Ar@C60 coverage (1.302Mb)

Fig. 6(d) -- C 1s core-level spectrum -- thin film of Ar@C60 on Pb(111) (1.302Mb)

Fig. 6(e) -- HOMO-LUMO shake up feature for approximate bilayer coverage of Ar@C60 on Pb(111) (1.302Mb)

Fig. 6(e) -- HOMO-LUMO shake up feature for thin film of Ar@C60 on Pb(111) (1.302Mb)

Fig. 6(f) -- Ar 2p spectrum for approximate bilayer coverage of Ar@C60 on Pb(111) (1.302Mb)

Fig. 6(f) -- Ar 2p spectrum for thin film of Ar@C60 on Pb(111) (1.302Mb)

Fig. 7(b) Ar 2p(3/2) - 4s X-ray absorption spectrum (resonant Auger-Meitner NeXuS file.) (997.7Kb)

Fig. 7(c) -- On-resonance Auger-Meitner spectrum (1.302Mb)

Fig. 7(c) -- Off-resonance Auger-Meitner spectrum (1.302Mb)

Fig. 7(c) -- On-resonance Auger-Meitner spectrum for bulk Ar@C60 film (1.305Mb)

Fig. 7(c) -- inset -- superatomic molecular orbital spectrum for Kr@C60 (41.60Kb)

Publication date

2025-07-28

Creators

Moriarty, Philip

Sufyan, Ali

Kiraly, Brian

Metadata

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Description

Raw data files for the figures in "Charge transfer dynamics in noble gas endofullerenes: intra- and extramolecular tunnelling", A. Sufyan et al, submitted to Nanoscale Adv. July 2025

External URI

https://rdmc.nottingham.ac.uk/handle/internal/12025

DOI

http://doi.org/10.17639/nott.7585

Subjects

Tunneling spectroscopy
X-ray spectroscopy
Auger electron spectroscopy
Auger effect
Photoelectron spectroscopy
scanning tunnelling microscopy, scanning tunnelling spectroscopy, photoelectron spectroscopy, Auger-Meitner spectroscopy, X-ray absorption spectroscopy
Physical sciences::Physics
Q Science::QC Physics::QC350 Optics. Light, including spectroscopy
Q Science::QC Physics

Divisions

University of Nottingham, UK Campus

Research institutes and centres

University of Nottingham, UK Campus

Deposit date

2025-07-28

Alternative title

Sufyan et al, Nanoscale Advances submission 2025

Data type

Scanning tunnelling microscope (STM) images; STM tunnelling spectra; photoemission, Auger-Meitner, X-ray absorption spectra (acquired at Diamond Light Source); density functional theory outputs;

Contributors

Moriarty, Philip

Funders

Engineering & Physical Sciences Research Council
Science & Technology Facilities Council

Grant number

EP/T033568/1
EP/R042861/1
EP/M001962/1

Collection dates

STM and tunnelling spectroscopy: March 15 to May 10 2023; synchrotron-based measurements: January 2023, November 2023

Data collection method

Unisoku USM-1300 low temperature, high magnetic field STM-AFM; Diamond Light Source beamline I09

Resource languages

en

Publisher

The University of Nottingham

Except where otherwise noted, this item's license is described as Creative Commons by Attribution