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.
|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
|Deposited By:||Farnush Anwar|
|Deposited On:||13 Jan 2009 15:12|
|Last Modified:||13 Jan 2009 15:12|
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