124 citations · 1.1k across the 36 of their papers we have counts for
37 papers
Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
Irina V. Lebedeva, Andrey M. Popov, Yulia G. Polynskaya +3
Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moiré sy…
Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains
Irina V. Lebedeva, Sergey A. Vyrko, Alexander S. Sinitsa +5
It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of a…
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik +1
We investigate how parameters of the model of semi-infinite graphene based on a graphene nanoribbon under periodic boundary conditions affect the accuracy of ab initio calculations…
Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics and Residual Defects
Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik +1
Ab initio calculations are performed to study consecutive reconstruction of a zigzag graphene edge. According to the obtained energy profile along the reaction pathway, the first r…
Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
Alexander S. Minkin, Irina V. Lebedeva, Andrey M. Popov +1
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) cal…
Healing of a hole in a carbon nanotube under electron irradiation in HRTEM
Irina V. Lebedeva, Andrey M. Popov, Andrey A. Knizhnik
Healing of a hole in a carbon nanotube under electron irradiation in HRTEM at room temperature is demonstrated using molecular dynamics simulations with the CompuTEM algorithm. For…