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  Ab initio simulation of laser-induced water decomposition close to carbon nanotubes

Miyamoto, Y., Zhang, H., Cheng, X., & Rubio, A. (2019). Ab initio simulation of laser-induced water decomposition close to carbon nanotubes. Physical Review B, 99(16): 165424. doi:10.1103/PhysRevB.99.165424.

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PhysRevB.99.165424.pdf (Verlagsversion), 2MB
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https://dx.doi.org/10.1103/PhysRevB.99.165424 (Verlagsversion)
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https://arxiv.org/abs/1903.11831 (Preprint)
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 Urheber:
Miyamoto, Y.1, Autor
Zhang, H.2, Autor
Cheng, X.3, Autor
Rubio, A.4, 5, 6, Autor           
Affiliations:
1Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), ou_persistent22              
2College of Physical Science and Technology, Sichuan University, ou_persistent22              
3Institute of Atomic and Molecular Physics, Sichuan University, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, ou_persistent22              
6Center for Computational Quantum Physics, Flatiron Institute, ou_persistent22              

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 Zusammenfassung: First-principles simulations were used to investigate water (H2O) decomposition induced by a femtosecond laser with high flux ∼1×1020photons/(seccm2). One goal of our research is to find metamaterials that locally enhance the laser field to reduce the threshold laser intensity required to decompose H2O molecules. In this work, small-diameter (6.3 Å) single-walled carbon nanotubes were found to reduce the threshold power by 90% compared with the power required to decompose H2O in the gas phase. The present results suggest a strategy for the design of materials with high energy efficiency for H2O decomposition based on polarizability and morphology (curvature) to enhance the local field. We demonstrate that carbon nanotubes enhance the local field resulting in a power enhancement of approximately eight times.

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Sprache(n): eng - English
 Datum: 2018-09-072019-04-152019-04-22
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevB.99.165424
arXiv: 1903.11831
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Projektname : Calculations were performed on the supercomputing system at the Cyberscience Center of Tohoku University. Y.M. acknowledges funding from JSPS KAKENHI (Grants No. JP16H00925, No. JP16H04103, No. JP16K05412, and No. JP16K05049). Y.M. also acknowledges a suggestion from H. Ohmura regarding currently available fs laser technology. H.Z. acknowledges financial support from the National Key R&D Program of China (Grant No. 2017YFA0303600) and the National Natural Science Foundation of China (Grant No. 11474207). X.C. acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11774248). A.R. acknowledges financial support from the JSPS Fellowship program, the European Research Council (Grant No. QSpec-NewMat ERC-2015-AdG-694097), and Grupos Consolidados (Grant No. IT578-13).
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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: - Band / Heft: 99 (16) Artikelnummer: 165424 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008