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QM(DFT) and MD studies on formation mechanisms of C60 fullerenes

Hua, Xinlei and Çağin, Tahir and Che, Jianwei and Goddard, William A., III (2000) QM(DFT) and MD studies on formation mechanisms of C60 fullerenes. Nanotechnology, 11 (2). pp. 85-88. ISSN 0957-4484. http://resolver.caltech.edu/CaltechAUTHORS:HUAnano00

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Abstract

One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. Are the atoms added one by one or as molecules (C2, C3)? Is there a critical nucleus beyond which formation proceeds at gas kinetic rates? What determines the balance between forming buckyballs, buckytubes, graphite and soot? The answer to these questions is extremely important in manipulating the systems to achieve particular products. A difficulty in current experiments is that the products can only be detected on time scales of microseconds long after many of the important formation steps have been completed. Consequently, it is necessary to use simulations, quantum mechanics and molecular dynamics, to determine these initial states. Experiments serve to provide the boundary conditions that severely limit the possibilities. Using quantum mechanical methods (density functional theory (DFT)) we derived a force field (MSXX FF) to describe one-dimensional (rings) and two-dimensional (fullerene) carbon molecules. Combining DFT with the MSXX FF, we calculated the energetics for the ring fusion spiral zipper (RFSZ) mechanism for formation of C60 fullerenes. Our results shows that the RFSZ mechanism is consistent with the quantum mechanics (with a slight modification for some of the intermediates).


Item Type:Article
Additional Information:© Institute of Physics and IOP Publishing Limited 2000. Received 2 March 2000; Print publication: Issue 2 (June 2000) SPECIAL ISSUE FEATURING PAPERS FROM THE 7TH FORESIGHT CONFERENCE ON MOLECULAR NANOTECHNOLOGY This work is supported by computational nanotechnology grant from NASA Ames. The facilities of MSC is also supported by funds from NSF (CHE 95-22179), DOE-ASCI, NASA/Ames, Avery Dennison, BP Chemical, Beckman Institute, Chevron Petroleum Technology Co., Chevron Chemical Co., Exxon, Dow Chemical and Seiko–Epson.
Record Number:CaltechAUTHORS:HUAnano00
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:HUAnano00
Alternative URL:http://dx.doi.org/10.1088/0957-4484/11/2/308
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1744
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:15 Feb 2006
Last Modified:26 Dec 2012 08:45

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