Cobaltocene Encapsulation Into Single-walled Carbon Nanotubes: A Molecular Dynamics Investigation

TL;DR

This study uses molecular dynamics and DFT calculations to show that cobaltocene encapsulation in (7,7) carbon nanotubes is prevented by a dynamic barrier, suggesting (13,0) nanotubes as a better candidate for spintronic devices.

Contribution

It provides a detailed dynamical analysis demonstrating the encapsulation barrier, refining previous static models and identifying more suitable nanotube types for spintronic applications.

Findings

Encapsulation in (7,7) nanotubes is dynamically hindered by van der Waals barriers.

(13,0) nanotubes can accommodate cobaltocene but restrict its rotation.

Dynamic effects are crucial for understanding molecule-nanotube interactions.

Abstract

Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT calculations that when dynamical aspects are explicitly considered the CC encapsulation into CNT@(7,7) does not occur, it is prevented by a dynamic barrier mainly due to van der Waals interactions. Our results show that CNT@(13,0) having enough axial space for encapsulation but no enough one to allow freely rotation of the cobaltocene molecule would be a feasible candidate to such application.