Hydrogenation regimes effects on the thermal properties of planar net-τ via molecular dynamics simulation

Abstract

This study explores the thermal properties of planar net-τ under various hydrogenation regimes using molecular dynamics (MD) simulations. Three critical parameters are examined: side length, hydrogenation pattern, and hydrogen area percentage. Hydrogenation patterns, including random, triangular, square, circular, and rhombic configurations, are analyzed. Results indicate that increasing the side length significantly enhances thermal conductivity in both pure and fully hydrogenated structures, with the pure form showing greater sensitivity. Among the hydrogenation patterns, the random configuration exhibits the lowest thermal conductivity, while the triangular pattern demonstrates the highest. Furthermore, increasing the hydrogen area percentage leads to a reduction in thermal conductivity across all patterns, with the random pattern displaying the most pronounced decrease.