Understanding the bond‐making and bond‐breaking of Fe‐filled SWNT on Ni(111)

Abstract

aIn the previous studies, the stable structures and magnetic properties of Fe-filled single-walled carbon nanotubes (SWNTs) on Ni (111) were investigated based on first principles calculations. The SWNT transformed into arch-like structure when the Fe atom was placed inside it near the Ni surface.In order to fully understand the formation of nanoarch when placed near the metal surface, we have provided a detailed mechanism of the bond-breaking of SWNT and the bond-making of SWNT-Fe and Ni surface.The electron distributions and the number of electrons in the majority and minority spins per atomic orbital were discussed.

A computational study on the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes

“…They can also be decorated and modified to tailor to specific applications: i.e. metal-filled SWCNTs with modified electronic and magnetic properties [8][9][10][11][12][13]. Hydrogen fuel cells have been the subject of interest in the search for alternative sources of energy.…”

Diameter dependence of the interactions between single-walled carbon nanotubes and Ti(0001) surface

“…[1][2][3][4][5][6][7][8][9] Experimentally, titanium has been found to be a potentially viable electrode because it demonstrates uniform distribution and has a strong interaction with SWNTs. Recently, several researches are focused on the device applications of SWNT.…”

“…11 Moreover, a simple ultrasonic nanowelding technique has been developed to bond SWNT onto Ti electrodes and found that the bonds formed between the two have been demonstrated to be mechanically robust and have a stable low-Ohmic contact at room temperature. [2][3][4][5][6] The Fe nanowire and the metal surface served as catalysts in transforming the sp 2 characteristic of C atom near the surface and Fe atom into sp 3 hybrid orbitals. Theoretically, Meng et al reported that there is no potential barrier between Ti surface and ͑10, 0͒ semiconducting SWNT and they strongly bind chemically.…”