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Updated: Jun 10, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Hydrogen passivation's effect on the electronic structure and thermal stability of carbon nanocones: a DFT and MD
1College of Science, University of Sumer, Dhi Qar, 64005, Iraq. saja.hamed24@gmail.com.
Context:
Carbon nanocones are unique carbon nanostructures with conical shapes and edge-dependent electronic properties. In this work, we studied the effect of hydrogen passivation on the thermal stability and electronic structure of carbon nanocones. The findings indicate that hydrogen passivation suppresses edge-related electronic states and increases the HOMO-LUMO energy gap from 1.524 eV to 2.395 eV.
Methods:
Density functional theory (DFT) calculations were carried out using the B3LYP/LANL2DZ method implemented in Gaussian software. Molecular dynamics (MD) simulations were also performed in QuantumATK with the ReaxFF_CH_2017 reactive force field. The simulations employed a time step of 0.25 fs and were continued for 20 ps.
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