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6 results for “Pt(111) surface”
Optimized atomic structures of thin Ag films on Pt(111) and Pd(111) surfaces
<p>VASP coordinate files of thin Ag films on Pt(111) and Pd(111) surfaces and the summary spreadsheet of corresponding energies. </p>
Surface science and liquid phase investigations of oxanorbornadiene/oxaquadricyclane ester derivatives as molecular solar thermal energy storage systems on Pt(111) [doi: 10.1063/5.0158124]
<p>Primary data, meta data, and corresponding lists of figures & tables are included. [doi: 10.1063/5.0158124]</p>
OUTCAR dataset for machine learning potential about a h-BN growth on Pt(111) surface
<p>The growth of monolayer h-BN from boron and nitrogen atoms on Pt(111) is investigated using molecular dynamics combined with machine-learning potentials trained based on first-principles data. The MD simulation can be performed to investigate the h-BN growth on the Pt(111) surface. The training dataset and machine learning potential have been made by the active learning method [1].</p> <p> </p> <p>[1] L. Zhang, D.-Y. Lin, H. Wang, R. Car, E. Weinan, Active learning of uniformly accurate interatomic potentials for materials simulation, Physical Review Materials 3 (2019) 023804.</p>
MD simulation video about a h-BN growth on Pt(111) surface
<p>Videos of a h-BN growth on a Pt(111) surface. This simulation is performed by a machine learning potential. The deposit ratio of B and N atoms is 1:3. The B and N atoms are deposited on the Pt(111) surface. Total MD time is 20 ns. (500B,1500N)-Pt(111).1300to1300K.0to3ns.mp4 file is the MD simulation trajectory during 0 to 3 ns. (500B,1500N)-Pt(111).1300to900K.10to12ns.mp4 file is the MD simulation trajectory during 10 to 12 ns. </p>
Dataset of "Electronically ordered ultrathin Cr2O3 on Pt(111) in presence of a multidomain graphene intralayer", Applied Surface Science 613 (2023) 155918
<p>Dataset of "Electronically ordered ultrathin Cr2O3 on Pt(111) in presence of a multidomain graphene intralayer", Applied Surface Science 613 (2023) 155918</p>
Surface chemistry of a [C2C1Im][OTf] (sub-)wetting layer on Pt(111): a combined XPS, IRAS and STM study
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