Session H32: Focus Session: Computational Nanoscience III
11:15 AM–1:51 PM, Tuesday, March 14, 2006
Baltimore Convention Center Room: 329
Sponsoring Units:
DCOMP DMP
Chair: Byounghak Lee, Lawrence Berkeley National Laboratory
Abstract ID: BAPS.2006.MAR.H32.7
Abstract: H32.00007 : Defects Assisted Growth Carbon-Based Nanomaterials
12:51 PM–1:03 PM
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Abstract 
Authors:
M.N. Yoon
Zhenyu Zhang
Doug Lowdnes
(Oak Ridge National Laboratory)
A multiscale approach has been applied to study the growth mechanism of carbon-based nanomaterials such as graphite flakes, fullerenes, nanotubes, and nanohorns. Especially, the role of defects during the growth of different morphologies will be discussed. At high temperatures, interesting structural transitions among given morphologies are observed when defects are introduced. The transitions are driven by entropy which plays a crucial role in determining the structural stability at these temperatures. The stability of large structures is also studied using molecular dynamics simulations and analytical calculations based on ab initio density functional techniques. We will further discuss the role of catalytic particles in determining the structural stabilities of experimentally observed nanomaterials.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.H32.7