Stability Study of Ring‐like Sheet of Ag Atoms Wrapping a CNT

Abstract

AbstractThe stability of a ring‐like sheet of Ag atoms wrapping a carbon nanotube (CNT) is examined though density‐functional theory (DFT) simulation. We propose various candidates for stable sheet‐like rings of Ag atoms wrapping the CNT. We perform structural relaxation calculations and DFT molecular dynamics (DFT‐MD) simulations. We compare a single‐ring chain and sheet‐like rings wrapping the CNT with a 3D nanocluster beside the CNT. Although the relative energies of the ring structures are higher than that of the 3D aggregate of Ag atoms beside the CNT, the ring structures are observed to have metastable states after the structural relaxations. For multiple stacked rings, we found that the sheet‐like ring structure, whose geometrical feature involves a baseline of each triangle of Ag atoms being parallel to the CNT axis, is relatively stable in comparison with the perpendicular case. We clarify that this difference can be examined through structural relaxation calculations with random displacements and DFT‐MD simulations.