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Kinetically determined shapes of grain boundaries in CVD graphene
Ksenia V. Bets, Vasilii I. Artyukhov, Boris I. Yakobson
Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final s…
Why do nanotubes grow chiral?
Vasilii I. Artyukhov, Evgeni S. Penev, Boris I. Yakobson
Carbon nanotubes (CNT) hold enormous technological promise. It can only be harnessed if one controls in a practical way the CNT chirality, the feature of the tubular carbon topolog…
Breaking of symmetry in graphene growth on metal substrates
Vasilii I. Artyukhov, Yufeng Hao, Rodney S. Ruoff +1
In graphene growth, island symmetry can become lower than the intrinsic symmetries of both graphene and the substrate. First-principles calculations and Monte Carlo modeling explai…
Many-body and spin-orbit effects on direct-indirect band gap transition of strained monolayer MoS and WS
Luqing Wang, Alex Kutana, Boris I. Yakobson
Monolayer transition metal dichalcogenides are promising materials for photoelectronic devices. Among them, molybdenum disulphide (MoS) and tungsten disulphide (WS) are som…
Site-Percolation Threshold of Carbon Nanotube Fibers: Fast Inspection of Percolation with Markov Stochastic Theory
Fangbo Xu, Zhiping Xu, Boris I. Yakobson
We present a site-percolation model based on a modified FCC lattice, as well as an efficient algorithm of inspecting percolation which takes advantage of the Markov stochastic theo…
Assessing carbon-based anodes for lithium-ion batteries: A universal description of charge-transfer binding
Yuanyue Liu, Y. Morris Wang, Boris I. Yakobson +1
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can…