Daniel Hedman

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Articles

The Reconstruction of Pt(001) Surface and the Shell‐Like Reconstruction of the Vicinal Pt(001) Surfaces Revealed by Neural Network Potential

Jul 5, 2024 | onlinelibrary.wiley.com | Cheng Qian |Daniel Hedman |Pai Li |sung kim

Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description smll202404274-sup-0001-SuppMat.pdf2.4 MB Supporting Information References 1, , , Phys. Rev. Lett. 1985, 54, 1725. 2, , , , J. Chem. Phys. 1994, 100, 1202. 3, , Chem. Soc. Rev. 2008, 37, 2224. 4, , , , Nat. Catal. 2020, 3, 30. 5, , , , , , , , , , , , , , , , , Nat. Chem. 2022, 14, 935. 6, , Electrochim. Acta 2002, 47, 3571. 7, , , , , , , J. Phys. Chem.
Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations - Nature Communications

May 13, 2024 | nature.com | Daniel Hedman |Ben McLean |Christophe Bichara |Shigeo Maruyama |J. Larsson

AbstractCarbon nanotubes (CNTs), hollow cylinders of carbon, hold great promise for advanced technologies, provided their structure remains uniform throughout their length. Their growth takes place at high temperatures across a tube-catalyst interface. Structural defects formed during growth alter CNT properties. These defects are believed to form and heal at the tube-catalyst interface but an understanding of these mechanisms at the atomic-level is lacking.

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