Annealing Strategies in the Simulation of Fullerene Formation

Autor:	Lichtenegger, Klaus, von der Linden, Wolfgang
Rok vydání:	2009
Předmět:	Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics
Druh dokumentu:	Working Paper
Popis:	We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield, which is characterized by the distribution of coordination numbers and polygon numbers. It will be shown that the fullerene yield strongly depends on the annealing strategy. Furthermore, we observe a close relation between polygon formation and the number of atoms surrounded by three atoms. Comment: 10 pages, 9 figures, 1 table
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0912.4041 Zobrazit plný text záznamu View this record from Arxiv