Computational Materials Science ( IF 3.1 ) Pub Date : 2023-03-05 , DOI: 10.1016/j.commatsci.2023.112105 Ruochen Liu , Yushun Zhao , Chao Sui , Yuna Sang , Weizhe Hao , Jiaxuan Li , Jianyang Wu , Xiaodong He , Chao Wang
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.
中文翻译:
卡宾/碳纳米管千兆赫振荡器的分子动力学模拟
准一维碳纳米管(CNTs)和一维碳炔是两种很有前途的碳基纳米材料,由于其优异的机械、热学和电学性能而备受关注。通过结合这两种典型的纳米结构,提出了一种新型卡宾/CNT 振荡器 (CMO),并通过分子动力学模拟系统地研究了在恒定能量和恒定温度下的振荡特性。结果表明,CMO 具有高达 360 GHz 的极高频率,高于大多数传统纳米振荡器。此外,由于碳炔链和碳纳米管之间的超光滑表面,CMO的能量耗散也极低。并且在恒定能量下,CMO 的振幅可以在 2000 ps 以上保持几乎恒定。然而,在恒定温度下,当温度为 1 K 时,CMO 的能量耗散相当高。当温度略微升高到 30 K 时,CMO 的振荡行为可以稳定,CMO 可以保持振荡超过 2000 ps。因此,可以得出结论,CMO具有优异的振荡特性,在纳米振荡器中具有广阔的应用前景。该工作系统地研究了结构参数对CMO振荡频率和振幅的影响,为其进一步设计和应用提供了重要参考。可以得出结论,CMO具有优异的振荡特性,在纳米振荡器中具有广阔的应用前景。该工作系统地研究了结构参数对CMO振荡频率和振幅的影响,为其进一步设计和应用提供了重要参考。可以得出结论,CMO具有优异的振荡特性,在纳米振荡器中具有广阔的应用前景。该工作系统地研究了结构参数对CMO振荡频率和振幅的影响,为其进一步设计和应用提供了重要参考。