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Amorphous carbon films generated through simulated deposition with GAP from 1eV to 100eV

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Zenodo2023-05-07 更新2026-05-25 收录
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These amorphous carbon films were generated following the deposition protocol and methodology outlined by Caro et al., Phys. Rev. Lett. <strong>120</strong>, 166101 (2018) and, in more detail, in Caro et al. Phys. Rev. B <strong>102</strong>, 174201 (2020). Briefly, the structures were generated by depositing monoenergetic C atoms on a preexisting diamond (111) substrate. The interatomic potential used was the a-C GAP of Deringer and Csányi [Phys. Rev. B <strong>95</strong>, 094203 (2017)] and the molecular dynamics simulations (MD) were carried out with QUIP's GAP implementation [http://libatoms.github.io/] using LAMMPS [https://lammps.sandia.gov/] as MD engine. The final structures of the deposition simulations at 1, 2, 3, 4, 5, 6.5, 8, 10, 20, 60 and 100eV are provided in extended XYZ format, with obvious naming convention.

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Zenodo
创建时间:
2020-06-15
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