ArticleProceedings of the National Academy of Sciences of the United States of America2022
Influence of nuclear quantum effects on the electronic properties of amorphous carbon.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed, 18 citations in OpenAlex.
- Unlocking Mesoscopic Disorder in Graphitic Carbon with Spectroelectrochemistry.Angewandte Chemie (International ed. in English) · 2025Article
- Nuclear Quantum Effects on the Electronic Structure of Water and Ice.The journal of physical chemistry letters · 2024Article
- First-Principles Investigation of Phosphorus-Doped Graphitic Carbon Nitride as Anchoring Material for the Lithium-Sulfur Battery.Molecules (Basel, Switzerland) · 2024Article
- Quantum Vibronic Effects on the Electronic Properties of Molecular Crystals.Journal of chemical theory and computation · 2023Article
- Influence of nuclear quantum effects on the electronic properties of amorphous carbon.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
Abstract
We carry out quantum simulations to study the physical properties of diamond-like amorphous carbon by coupling first-principles molecular dynamics with a quantum thermostat, and we analyze multiple samples representative of different defective sites present in the disordered network. We show that quantum vibronic coupling is critical in determining the electronic properties of the system, in particular its electronic and mobility gaps, while it has a moderate influence on the structural properties. We find that despite localized electronic states near the Fermi level, the quantum nature of the nuclear motion leads to a renormalization of the electronic gap surprisingly similar to that found in crystalline diamond. We also discuss the notable influence of nuclear quantum effects on band-like and variable-hopping mechanisms contributing to electrical conduction. Our calculations indicate that methods often used to evaluate electron-phonon coupling in ordered solids are inaccurate to study the electronic and transport properties of amorphous semiconductors composed of light atoms.
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Registered trials
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