Study of the Influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory

Abstract

Density functional theory calculations were used to study the adsorption of three transition metal atoms (Fe, Co, and Ni) on the external surface of two zigzag and two armchair graphyne nanotubes. The most stable position for the adsorption of all three metal atoms on all nanotubes is on the acetylenic ring. The metal atom remains in the plane of the acetylenic ring and makes six bonds with neighboring carbon atoms. Fe and Co complexes are magnetic and show different properties such as metal, semimetal, half-semimetal, and half-semiconductor. Ni complexes are nonmagnetic and semiconductive, with a narrower bandgap in comparison to bare tubes. The results of these calculations are relevant for spintronics and the design of future electronic devices.

Keywords::

• graphyne nanotubes
• transition metal adsorption
• electronic band structure
• half-semiconductor
• semimetal

Acknowledgments

Computations were performed on the GPC supercomputer at the SciNet HPC Consortium.

Additional information

Funding

SciNet is funded by the Canada Foundation for Innovation under the auspices of Compute Canada, the Government of Ontario, Ontario Research Fund–Research Excellence, and the University of Toronto.