The effect of the H:C ratio on the sputtering of molecular solids by fullerenes
The effect of the H:C ratio on the sputtering of molecular solids by fullerenes
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H:C比对富勒烯分子固体溅射的影响
DOI：
10.1002/sia.3421
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发表时间：
2011
影响因子：
1.7
通讯作者：
Webb R
中科院分区：
文献类型：
--
作者：
Webb R
如果要常规地使用团簇SIMS来深入分析各种分子材料，那么了解分子固体被诸如c60之类的keV团簇溅射的过程是非常重要的。计算机模拟了c60星团对分子固体的撞击，结果显示撞击坑产生了。在陨石坑的边缘，形成了一个反应区，其中包含碎片化和交联的分子。先前已经证明，对于富勒石这样的分子材料来说，这个“反应区”可以很广泛，但对于苯来说，它似乎更小。众所周知，富勒烯在压缩下通过环加成形成交联，当两个分子被迫在一起时，富勒烯分子中的正常sp2键呈现四方sp3模式，从而在它们之间形成强交联。正是这一过程导致了撞击后如此广泛的反应区。其他分子体系中氢的存在可能会阻止这一过程。本文报道的研究目的是观察不同氢含量和不同初始配位的分子体系的反应区性质。用15kev c60对辛烷、辛四烯、苯和富勒石的分子固体进行了分子动力学模拟。辛烷最初是四倍配位，而其他分子固体都是三倍配位。对撞击形成的弹坑的反应区进行了测量，得出H:C比值对反应区性质有影响，而初始配位对反应区性质只有次要影响的结论。版权所有©2010 John Wiley & Sons， Ltd
The understanding of the process by which molecular solids are sputtered by keV clusters such as C60is of great importance if cluster SIMS is to be routinely used to depth profile a wide range of molecular materials. Computer simulations of the impact of a C60cluster on a molecular solid show that an impact crater is produced. At the edges of the crater, a reaction zone is created which contains fragmented and cross‐linked molecules. It has been shown previously that this ‘reaction zone’ can be extensive for a molecular material like fullerite, and yet, for benzene it appears to be smaller. It is well known that fullerite cross‐links through cycloaddition under compression in which the normal sp2bonding in the fullerene molecules takes on a tetragonal sp3pattern when two molecules are forced together creating a strong cross‐link between them. It is this process which leads to such an extensive reaction zone after impact. The presence of hydrogen in other molecular systems could resist this process. The purpose of the investigation reported here is to observe the nature of the reaction zone for different molecular systems with varying hydrogen content and different initial coordination. Molecular dynamics simulations of molecular solids of octane, octatetraene, benzene and fullerite struck by 15 keV C60were performed. Octane is initially four‐fold coordinated, whilst the other molecular solids are all three‐fold coordinated. The reaction zone of the crater formed by the impact was measured and it was concluded that the H:C ratio influences the nature of the reaction zone, whereas the initial coordination has only a secondary effect on the reaction zone. Copyright © 2010 John Wiley & Sons, Ltd.
富勒烯分子的范围和碎裂行为：对冲击能量和目标材料依赖性的分子动力学研究
DOI：
--
发表时间：
2007
期刊：
影响因子：
--
作者：
Christian Anders;H. Kirihata;Y. Yamaguchi;H. Urbassek
通讯作者：
H. Urbassek
影响因子：
6.7
作者：
Smiley, Edward J.;Postawa, Zbigniew;Garrison, Barbara J.
通讯作者：
Garrison, Barbara J.