The Structural, Energetic and Electronic Properties of Doped Carbon Nanotubes by Encapsulation of MCp2 (M=Fe, Co, Ni): a Theoretical Investigation

TL;DR

This theoretical study uses DFT calculations to analyze how encapsulating metallocenes inside carbon nanotubes affects their structural, energetic, and electronic properties, revealing noncovalent interactions and doping effects.

Contribution

It provides detailed theoretical insights into the structural and electronic impacts of MCp2 encapsulation in SWCNTs, including binding energies and charge transfer characteristics.

Findings

Encapsulation is noncovalent and energetically favorable.

Optimal distances and diameters for FeCp2 encapsulation are identified.

Doping effects near the bandgap are clarified for CoCp2 and NiCp2.

Abstract

Metallocenes can be encapsulated inside the carbon nanotubes. The structural, energetic and electronic properties of organometallic MCp2@SWCNT are obtained from DFT method. We verify that such encapsulation is noncovalent functionalization, and examined binding energies and charge transfers of MCp2@(16,0)SWCNT systems. Consistent with recent experimental findings, the optimal distance between FeCp2 center and near tube-wall is 4.7 (5.1) {\AA} for the configuration where MCp2's five-fold axis is parallel (vertical) to nanotube axis, while the minimal diameter is 9.4 (10.2) {\AA} to exothermically encapsulate FeCp2 molecules. Finally we clarify the doping effects near the bandgap by encapsulations of CoCp2 and NiCp2.