Tunable Electronic and Magnetic Properties of Transition Metal-Cyclopentadiene Sandwich Molecule Wires Functionalized Narrow Single Wall Carbon Nanotubes

摘要

The structural, electronic, and magnetic properties of 1D organometallic molecule wires functionalized narrow single wall carbon nanotube, [TMCp](infinity)/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](infinity) wires encapsulated in SWCNTs, the reaction between 1D [TMCp](infinity) 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 [TMCA](infinity) 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](infinity) wires, which allows the 1D [TMCp](infinity)/SWCNTs wires to function as a basic building block for potential application in electronic- and spintronic-based devices.