Do Stone鈥揥ales Defects Alter the Magnetic and Transport Properties of Single-Walled Carbon Nanotubes?

详细信息    查看全文

• 作者：Jianhua Wu ; Frank Hagelberg ; Tandabany C. Dinadayalane ; Danuta Leszczynska ; Jerzy Leszczynski
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：November 17, 2011
• 年：2011
• 卷：115
• 期：45
• 页码：22232-22241
• 全文大小：1022K
• 年卷期：v.115,no.45(November 17, 2011)
• ISSN：1932-7455

文摘

Finite zigzag single-walled carbon nanotubes (SWCNTs) of some nanometers in length and modified by a topological defect of the Stone鈥揥ales type were investigated by density functional theory (DFT) computation. Geometric changes of the regular hexagonal reference structures as well as alterations of their energetic, magnetic, and transport characteristics induced by the presence of the defect are recorded and discussed as a function of the tube length. SWCNT prototypes with hydrogen and fullerene hemisphere termination and center as well as edge site defects are included in this study. The resulting four basic system types are characterized in terms of the Stone鈥揥ales defect stabilization energy as well as the energy gaps of the systems with and without Stone鈥揥ales defects. Whereas the magnetism of a zigzag SWCNT reacts sensitively to the nature and number of external adsorbates, it remains unaffected by the presence of Stone鈥揥ales defects. However, the calculated current鈥搗oltage characteristic for a representative SWCNT with and without the defect as well as the associated differential conductivity show a marked response to the defect for voltages exceeding 1 V.