Graphene/h-BN Heterostructures: Graphene/h-BN Heterostructures: Recent Advances in Controllable Preparation and Functional Applications (Adv. Energy Mater. 17/2016)

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Inter-Layer Potential for Graphene/h-BN Heterostructures Supplementary Information

As described in the main text the force-field parameterization has been performed using the tier-2 basis set, 1 as implemented in the FHI-AIMS suite of programs, 2 with tight convergence settings. This basis set is known to introduce minor basis set superposition errors (BSSE) in dimer calculations. 3, 4 In order to estimate the BSSE in the present case, we have performed counterpoise (CP) 5, 6...

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ژورنال

عنوان ژورنال: Advanced Energy Materials

سال: 2016

ISSN: 1614-6832

DOI: 10.1002/aenm.201670102