Carbon Nanoarch Encapsulating Fe Nanowire on Ni (111)

TL;DR

This study uses density functional theory to explore the stable structures and electronic states of Fe-filled carbon nanotubes on Ni(111), revealing potential structural transformations induced by Fe and Ni interactions.

Contribution

It introduces a detailed theoretical analysis of Fe-filled SWNTs on Ni(111), highlighting possible bond breaking and structural transformation mechanisms.

Findings

Stable geometries and electronic states identified.

Fe-filled SWNTs can transform into arch-like structures on Ni(111).

C-C bonds may break due to Fe and Ni interactions.

Abstract

We investigate the stable structures of Fe-filled single-walled carbon nanotubes (SWNTs) on Ni(111), using density functional theory calculations. We find stable geometries and electronic states for the nanotube on Ni(111). We propose the possibility that the C-C bonds of carbon nanotube are broken by Fe wire and Ni surface. That is, when Fe-filled SWNT(3, 3) adsorb on Ni(111) surface, SWNT transforms into arch-like structure.