Invited Presentation: Advances in Theory of Nanotube Growth, Nucleation, and Cooperative Effects

We will discuss the developments in theory of sp²-carbon growth [1], the similarities and contrasts between nanotubes and graphene, including the dynamics of defect healing [2]. Comprehensive DFT computations allow one to build a "nanoreactor" diagram of all important energy states, and then to predict the rate of carbon addition, the growth speed in different directions, and thus the shape of growing or shrinking graphene islands. Further, the nanoreactor approach enables understanding the role of auxiliary species, like hydrogen [3] or oxygen [4]. Nucleation statistics of CNT in its relation with the energy of the caps [5] and edges [6] can lead to explanation of recent experimental findings. Cooperative aspects in nanotube arrays will also be discussed [7].

[1] V. Artyukhov et al. Proc. Natl. Acad. Sci. 109, 15136 (2012).

[2] R. Rao et al. Nature Mater. 11, 213 (2012); Q. Yuan, et al. Phys. Rev. Lett. 108, 245505 (2012).

[3] Z. Yan et al. J. Amer. Chem. Soc., 135, 10755 (2013).

[4] Y. Hao et al. Science, 342, 720 (2013).

[5] E. Penev, V. Artyukhov, and BIY (submitted).

[6] Y. Liu et al. Phys. Rev. Lett. 105, 235502 (2010).

[7] L. Xiong and BIY (submitted).