Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators

RC Liu and YS Zhao and C Sui and YA Sang and WZ Hao and JX Li and JY Wu and XD He and C Wang, COMPUTATIONAL MATERIALS SCIENCE, 222, 112105 (2023).

DOI: 10.1016/j.commatsci.2023.112105

Quasi one-dimensional carbon nanotubes (CNTs) and one-dimensional carbyne are two kinds of promising carbon-based nanomaterials and attract much attentions due to their excellent mechanical, thermal and electrical properties. By combing these two typical nanostructures, a novel carbyne/CNT oscillator (CMO) is proposed and oscillation properties at constant energy and constant temperature are systematically investigated via molecular dynamics simulations. The results show that CMO possess extremely high frequency which is up to 360 GHz, higher than most traditional nano-oscillators. Besides, due to the super-smooth surface between carbyne chain and CNT, the energy dissipation of CMO is also extremely low. And at constant energy, amplitude of CMO could keep nearly constant over 2000 ps. However, at constant temperature, energy dissipation of CMO is pretty high when temperature is 1 K. And when temperature slightly increases to 30 K, oscillation behavior of CMO could be stable and CMO could keep oscillating over 2000 ps. Therefore, it can be concluded that CMO possess excellent oscillation properties and possess promising potential applications in nano-oscillators. This work systematically investigates the influence of structural parameters on the oscillation frequency and amplitude of CMO and provides important references for their further design and application.

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