Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain

Published: 17 February 2022| Version 1 | DOI: 10.17632/dxgvy7mzrn.1
Contributor:
Nicholas Dimakis

Description

CRYSTAL17 data for dry and hydrated pristine and defect MoS2/graphene (optimal geometries and electronic structure). Input and output files. Gamess files using the unit cell of the optimized geometries from CRYSTAL17. QTAIM and NCI files output using Multiwfn.

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Computational Materials Science

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