2014 Rice Oil & Gas HPC has ended
Thursday, March 6 • 4:30pm - 6:30pm
Poster: Predictive theory of nanocarbon growth: doping, defects, chirality, Vasilii Artyukhov, Rice University


We present our “nanoreactor” model for the kinetics of CVD graphene growth that bridges first-principles atomistic calculations and crystal growth theory. The model explains numerous experimental features such as hexagonal graphene island shapes and absence of lattice defects. It elucidates the roles of metal catalyst in shaping the lattice of graphene [1]. We demonstrate how the original model can be extended to include other chemical species by studying the effect of B-, N-, S-doping on the growth and formation of defects [2]. Our theory is validated by atomistic Monte Carlo simulations of growth of graphene islands. These simulations are further used to study the formation of grain boundaries during coalescence of misoriented islands, for which we uncover and explain the transition between straight-line and wiggling grain boundary shapes [3]. Finally, to elucidate how the energetics of carbon nanotubes may determine the chirality at nucleation, we undertake large-scale calculations of all possible nanotube caps across the whole chiral-angle range, obeying the isolated-pentagon rule. We confirm that the intrinsic energies of the caps are almost chirality-independent, leaving open possibilities for different chirality control strategies [4]. 1. V. I. Artyukhov, Y. Liu, and B. I. Yakobson, PNAS 109, 15136 (2012). 2. V. I. Artyukhov, T.R. Galeev, and B. I. Yakobson, in preparation. 3. K. V. Bets, V. I. Artyukhov, and B. I. Yakobson, in preparation. 4. E. S. Penev, V. I. Artyukhov, and B. I. Yakobson, ACS Nano (in press).

avatar for Vasilii Artyukhov

Vasilii Artyukhov

Postdoctoral Research Associate, Rice University

Thursday March 6, 2014 4:30pm - 6:30pm