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Record W2322972918 · doi:10.1021/jp3077134

Chemical Bonding and Hybridization in 5<i>p</i> Binary Oxide

2012· article· en· W2322972918 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenueThe Journal of Physical Chemistry C · 2012
Typearticle
Languageen
FieldMaterials Science
TopicElectronic and Structural Properties of Oxides
Canadian institutionsUniversity of Saskatchewan
FundersRussian Foundation for Basic ResearchNatural Sciences and Engineering Research Council of CanadaCanada Research Chairs
KeywordsAntibonding molecular orbitalValence (chemistry)Density functional theoryOxideChemical bondBinary numberDensity of statesBand gapElectronic structureChemistrySpectral lineCrystallographyMaterials scienceAtomic physicsElectronCondensed matter physicsAtomic orbitalComputational chemistryPhysicsMathematicsQuantum mechanicsMetallurgy

Abstract

fetched live from OpenAlex

We analyze the electronic structure of several 5 p binary oxides (In 2 O 3, SnO, SnO 2, Sb 2 O 3, Sb 2 O 5, and TeO 2 ) using density functional theory and soft X-ray spectroscopy. We find that there is bonding in hybridized cation 5 s -O 2 p states at the bottom of the valence band in oxides with cations in both the formal 5 s 2 and 5 s 0 valencies. We similarly find that there is antibonding in hybridized cation 5 d - or 5 s -O 2 p states at the top of the valence band for oxides with cations in 5 s 2 or 5 s 0 valencies, respectively, and the density of O 2 p states in these antibonding states is much greater in the 5 s 0 oxides than the 5 s 2 oxides. The calculated and quasi-empirical band gaps for these oxides are tabulated, and we identify the hybridizations responsible for the spectral features in the measured XES.

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.

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation 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 score0.001
Threshold uncertainty score0.161

Codex and Gemma teacher scores by category

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

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 head0.009
GPT teacher head0.227
Teacher spread0.218 · 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