Nano Archive

Quantum chemical molecular dynamics study of ``Shrinking'' of Hot Giant fullerenes

Zheng, Guishan and Wang, Zhi and Irle, Stephan and Morokuma, Keiji (2007) Quantum chemical molecular dynamics study of ``Shrinking'' of Hot Giant fullerenes. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 7 (4-5). pp. 1662-1669.

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We present a detailed analysis of size-down trajectories of the ``Shrinking Hot Giant'' road of fullerene formation, revealed before by our quantum chemical molecular dynamics simulations. It is found that shrinkage of giant fullerenes occurs in two stages, fall-off and pop-out stage, respectively, and that it is an irreversible process occurring naturally at high temperatures. The driving force behind the energetically unfavorable C-2 evaporation is the increase in entropy and pi-conjugation stabilization of the increasingly more spherical fullerene cages. A comparison of the theoretical results with existing experimental data shows the importance of annealing for the synthesis of smaller (C-60, C-70) fullerenes.

Item Type:Article
Uncontrolled Keywords:quantum chemical molecular dynamics; DFTB; Shrinking Hot Giant road; fullerene formation; fullerene shrinking; giant fullerenes
Subjects:Physical Science > Nano objects
Physical Science > Quantum phenomena
ID Code:2825
Deposited By:Farnush Anwar
Deposited On:13 Jan 2009 15:12
Last Modified:13 Jan 2009 15:12

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