124 citations · 1.3k across the 47 of their papers we have counts for
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Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction
Alexander V. Lebedev, Irina V. Lebedeva, Andrey M. Popov +1
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It…
Transformation of amorphous carbon clusters to fullerenes
Alexander S. Sinitsa, Irina V. Lebedeva, Andrey M. Popov +1
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of bo…
Formation of nickel clusters wrapped in carbon cages: towards new endohedral metallofullerene synthesis
Alexander S. Sinitsa, Thomas W. Chamberlain, Thilo Zoberbier +7
In spite of the high potential of endohedral metallofullerenes (EMFs) for application in biology, medicine and molecular electronics and recent efforts in EMF synthesis, the variet…
Edge stacking dislocations in two-dimensional bilayers with a small lattice mismatch
Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov
Incomplete stacking dislocations are predicted to form at edges of the shorter upper layer in two-dimensional hexagonal bilayers upon stretching the longer bottom layer. A concept…
Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
Irina V. Lebedeva, Alexander V. Lebedev, Andrey M. Popov +1
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal…