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Record W358909442 · doi:10.1038/srep35605

Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water

2016· article· en· W358909442 on OpenAlexafffund
Doğan Erbahar, Toma Susi, Xavier Rocquefelte, Carla Bittencourt, Mattia Scardamaglia, Peter Blaha, Peter Guttmann, Georgios Rotas, Nikos Tagmatarchis, Xiaohui Zhu, Adam P. Hitchcock, Chris Ewels

Bibliographic record

VenueScientific Reports · 2016
Typearticle
Languageen
FieldChemistry
TopicFullerene Chemistry and Applications
Canadian institutionsMcMaster University
FundersNational Research Council CanadaCanadian Institutes of Health ResearchHelmholtz-Zentrum Berlin für Materialien und EnergieTürkiye Bilimsel ve Teknolojik Araştırma KurumuAustrian Science FundOffice of ScienceWestern Economic Diversification CanadaGeneral Secretariat for Research and TechnologyU.S. Department of EnergyEuropean CommissionUniversity of SaskatchewanNatural Sciences and Engineering Research Council of CanadaCanadian Light SourceFonds De La Recherche Scientifique - FNRS
KeywordsX-ray photoelectron spectroscopyAdsorptionXANESDensity functional theorySpectroscopyOxygenFullereneChemistryMaterials scienceCrystallographyPhysical chemistryComputational chemistryNuclear magnetic resonancePhysicsOrganic chemistry

Abstract

fetched live from OpenAlex

Abstract C60 fullerene crystals may serve as important catalysts for interstellar organic chemistry. To explore this possibility, the electronic structures of free-standing powders of C60 and (C59N)2 azafullerenes are characterized using X-ray microscopy with near-edge X-ray adsorption fine structure (NEXAFS) spectroscopy, closely coupled with density functional theory (DFT) calculations. This is supported with X-ray photoelectron spectroscopy (XPS) measurements and associated core-level shift DFT calculations. We compare the oxygen 1s spectra from oxygen impurities in C60 and C59N, and calculate a range of possible oxidized and hydroxylated structures and associated formation barriers. These results allow us to propose a model for the oxygen present in these samples, notably the importance of water surface adsorption and possible ice formation. Water adsorption on C60 crystal surfaces may prove important for astrobiological studies of interstellar amino acid formation.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.003
Threshold uncertainty score0.011

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0010.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0030.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.014
GPT teacher head0.245
Teacher spread0.231 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations28
Published2016
Admission routes2
Has abstractyes

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