Ab initio study of helical silver single-wall nanotubes and nanowires
Ab initio study of helical silver single-wall nanotubes and nanowires
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DOI：
10.1103/physrevb.73.045431
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发表时间：
2006-01
影响因子：
3.7
通讯作者：
S. L. Elizondo;J. Mintmire
中科院分区：
文献类型：
--
作者：
S. L. Elizondo;J. Mintmire
我们报告了扩展银单壁纳米管（AgSWNTs）电子结构的第一性原理，全电子自洽局域密度泛函方法适用于螺旋对称。我们对21种不同的agswnt进行了计算，其半径从大约到。沿纳米管轴线插入银原子链，计算出半径大于的AgSWNTs；我们将这些复合结构称为银纳米线（AgNWs）。agswnt的能量趋势并不像预期的那样可预测。例如，总能量并不一定像单壁碳纳米管那样，随着纳米管半径的增加而单调地减少。还讨论了这些AgSWNTs和AgNWs的导电性。与螺旋金纳米线的情况类似，AgSWNTs中的传导通道数量并不总是与组成纳米管的原子行数相对应。然而，对于所有考虑的AgNWs，沿管轴放置的额外银原子链导致一个额外的传导通道。
We report results for the electronic structures of extended silver single-wall nanotubes (AgSWNTs) within a first-principles, all-electron self-consistent local density functional approach adapted for helical symmetry. We carried out calculations on twenty-one different AgSWNTs ranging in radii from approximatelyto. AgSWNTs with radii greater thanwere also calculated with a silver atomic chain inserted along the nanotube axis; we refer to these composite structures as silver nanowires (AgNWs). Energetic trends for the AgSWNTs are not as predictable as expected. For example, the total energy does not necessarily decrease monotonically as nanotube radius increases, as is the case for single-wall carbon nanotubes. The conductivity of these AgSWNTs and AgNWs is also addressed. Similar to the case for helical gold nanowires, the number of conduction channels in the AgSWNTs does not always correspond to the number of atom rows comprising the nanotube. However, for all AgNWs considered, the additional silver atomic chain placed along the tube’s axis results in one additional conduction channel.