Invited Presentation: Advances in Theory of Nanotube Growth, Nucleation, and Cooperative Effects
Wednesday, May 14, 2014: 14:40
Bonnet Creek Ballroom XII, Lobby Level (Hilton Orlando Bonnet Creek)
We will discuss the developments in theory of sp2
-carbon growth , the similarities and contrasts between nanotubes and graphene, including the dynamics of defect healing . 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  or oxygen . Nucleation statistics of CNT in its relation with the energy of the caps  and edges  can lead to explanation of recent experimental findings. Cooperative aspects in nanotube arrays will also be discussed .
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