Theoretical characterization of thioepoxidated single wall carbon nanotubes
Theoretical characterization of thioepoxidated single wall carbon nanotubes
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DOI：
10.1016/j.cplett.2008.06.031
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发表时间：
2008-07-30
影响因子：
2.8
通讯作者：
Faccio, Ricardo
中科院分区：
文献类型：
--
作者：
Denis, Pablo A.;Faccio, Ricardo
我们已经研究了外部添加硫到（5，5）和（10，0）SWCNT的壁，形成环状硫代环氧化物。结合能接近32 kcal/mol，但如果添加硫原子形成沿着（10，0）SWCNT的轴的线，则结合能可增加至41 kcal/mol。向（5，5）SWCNT添加硫原子改变了DOS，但管保持金属性。然而，对于（10，0）SWCNT，硫原子的放热添加可以引起DOS的强烈变化，这取决于添加的硫原子的量。当我们在每120个碳中包含一个硫时，（10，0）SWCNT显示出金属性质。(c)2008年爱思唯尔B。版权所有© 2016
We have studied the external addition of sulfur to the walls of the (5,5) and (10,0) SWCNTs forming a cyclic thioepoxide. The binding energies are close to 32 kcal/mol, but they can be increased to 41 kcal/mol if the sulfur atoms are added forming a line along the axis of the (10,0) SWCNT. The addition of sulfur atoms to the (5,5) SWCNT alters the DOS but the tubes remains metallic. However, for the (10,0) SWCNT the exothermic addition of sulfur atoms can induce strong changes in the DOS, depending on the amount of sulfur atoms added. When we included one sulfur per 120 carbons, the (10,0) SWCNT showed metallic properties. (c) 2008 Elsevier B. V. All rights reserved.