Premium
First‐principles study on structural, electronic and magnetic properties of iron nanowire encapsulated in carbon nanotube
Author(s) -
Wang SuFang,
Zhang Yan,
Chen LiYong,
Zhang JianMin,
Xu KeWei
Publication year - 2011
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201026157
Subject(s) - nanowire , spintronics , materials science , zigzag , magnetic moment , carbon nanotube , nanotechnology , density functional theory , condensed matter physics , nanotube , spin polarization , polarization (electrochemistry) , ferromagnetism , computational chemistry , chemistry , mathematics , quantum mechanics , electron , physics , geometry
The structural, electronic, and magnetic properties of Fe nanowire encapsulated in zigzag CNTs have been investigated systematically using the first‐principles PAW potential within DFT under GGA. Among the seven Fe‐encapsulated C cables, only the (8,0) nanocable is formed endothermically, the other larger cables are formed exothermically. Therefore, it is expected that thicker Fe nanowires would be pulled spontaneously into larger CNTs by forces amounting to a fraction of a nanonewton. The high spin polarization and magnetic moments of the Fe‐encapsulated C cables coming solely from the Fe nanowire imply the Fe‐encapsulated C cables can be appropriate to various applications such as spintronics, high‐density magnetic storage, and magnetically guided drug‐delivery systems.