Microscopic mechanism of fullerene fusion -: art. no. 113402
Microscopic mechanism of fullerene fusion -: art. no. 113402
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DOI：
10.1103/physrevb.70.113402
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发表时间：
2004-09-01
影响因子：
3.7
通讯作者：
Tománek, D
中科院分区：
文献类型：
--
作者：
Han, SW;Yoon, M;Tománek, D
结合总能量计算和相空间搜索，我们研究了C-60富勒烯的微观熔融机理。我们发现，富勒烯聚变所必需的(2+2)环加成反应可以在纳米管中加速。聚变沿着最小能量路径发生，它是由图形搜索程序确定的斯通-威尔士变换的有限序列。用弦方法对相空间的搜索表明，Stone-Wales变换是一个多步骤的过程，并提供了与聚变相关的过渡态和活化势垒的详细信息。
Combining total energy calculations with a search of phase space, we investigate the microscopic fusion mechanism of C-60 fullerenes. We find that the (2+2) cycloaddition reaction, a necessary precursor for fullerene fusion, may be accelerated inside a nanotube. Fusion occurs along the minimum energy path as a finite sequence of Stone-Wales transformations, determined by a graphical search program. Search of the phase space using the "string method" indicates that Stone-Wales transformations are multistep processes, and provides detailed information about the transition states and activation barriers associated with fusion.