jp6b05684_si_001.pdf (1.58 MB)
Tunable Electronic and Magnetic Properties of Transition Metal-Cyclopentadiene Sandwich Molecule Wires Functionalized Narrow Single Wall Carbon Nanotubes
journal contribution
posted on 2016-08-23, 00:00 authored by Xiuyun Zhang, Yongjun LiuThe
structural, electronic, and magnetic properties of 1D organometallic
molecule wires functionalized narrow single wall carbon nanotube,
[TMCp]∞/SWCNTs (TM = Sc, V, Mn, Fe, Co, SWCNTs,
(n, m) = (7,7), (10,0), (11,0)),
are first studied by density functional theory calculations. In the
case of the 1D [TMCp]∞ wires encapsulated in SWCNTs,
the reaction between 1D [TMCp]∞ and SWCNTs are endothermic
or exothermic depending on the diameters of SWCNTs, while the dimension
confinement effect disappears through placing the organometallic molecular
wires outside the SWCNTs. Moreover, obvious ionic bonding nature is
identified in the systems by putting the 1D [TMCp]∞ wire in or outside of the SWCNTs. In contrast, stronger covalent
bonding nature is found for the derivatives by desorption of one raw
of hydrogen atoms in the cyclopentadiene ligands. In particular, diverse
electronic and magnetic properties are introduced by the choice of
SWCNTs and the functionalized 1D [TMCp]∞ wires,
which allows the 1D [TMCp]∞/SWCNTs wires to function
as a basic building block for potential application in electronic-
and spintronic-based devices.