Geodesic
Relative Stability of Different Fullerenes Formed in Plasma
Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 3 (2010) no. 1, pp. 54-63

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A method explaining the relative yield of nanostructures during the plasma chemical synthesis is proposed. The method is based on calculation of probability of molecule destruction. This probability is considered as the maximal probability among all chemical bonds in the molecule to stretch upon the critical distance due to molecule thermal vibrations. By calculations of vibration eigenfrequencies and eigenvectors and suppose that all vibrations are independent and their phases are random, it is possible to calculate the probability of every bond destruction. Choosing the maximal one, corresponding the weakest bond destroying, it is possible to calculate probability of the molecule destroying. Using this method for yield of some fullerenes and single wall carbon nanotubes, it is shown that it can qualitatively explain the data of experimental yield. Because of general treatment of the method, one can expect that this method can provide an explanation of other nanostructures yield.
Keywords: fullerene, plasma-chemical synthesis, DFT, stability
Mots-clés : ab-initio calculations, nanostructure, vibrations. 
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     title = {Relative {Stability} of {Different} {Fullerenes} {Formed} in {Plasma}},
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Alexander S. Fedorov; Dmitry A. Fedorov; Alexander A. Kuzubov; Zaxar I. Popov; Pavel V. Avramov. Relative Stability of Different Fullerenes Formed in Plasma. Žurnal Sibirskogo federalʹnogo universiteta. Matematika i fizika, Tome 3 (2010) no. 1, pp. 54-63. http://geodesic.mathdoc.fr/item/JSFU_2010_3_1_a3/