第34回GMSI公開セミナー 講演者： Prof. Stephan Irle （名古屋大学高等研究院 理学部 特任准教授） 担当：機械工学専攻 丸山茂夫 教授
2009.12.02
工学部2号館3F 31A会議室
Prof. Stephan Irle
理学部 特任准教授
題目：Quantum chemical molecular dynamics simulations of SWNT nucleation and growth on iron and nickel
内容の概要説明：
Self-consistent-charge density-functional tight-binding molecular dynamics simulations of transition metal (Fe, Ni)-catalyzed nucleation and growth of single-walled carbon nanotubes (SWCNTs) were performed. Adding C atoms and C2 units to the initially bare metal particles, we observed the nucleation of carbon caps, and continued growth of short SWCNT fragments. Adding C2H2 on the bare particles, polyacetylene formation is dominant, and hydrogen is only slowly removed. Growth appears to be a 2-step process, i) disordered pentagon/hexagon growth at the carbon/metal interface, and ii) annealing to all-hexagons where the colder top-layered (n,m) chirality is imprinted on the newly forming network. The carbon-metal adhesion strength governs growth rates and mechanism: weaker C-M interaction favors more fullerene-like ring-collapse growth of longer polyyne chains.
日時：2009年12月2日（水）15：00 ～16：30
場所：東京大学工学部2号館3F 31A会議室
添付ファイル： 第34回公開セミナー.pdf
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