论文标题
综合6000多个原子的Carbyne的例程
Routines to synthesize carbyne of more than 6000 atoms
论文作者
论文摘要
Carbyne的上电子，光学和磁性特性已被要求用于光电和磁性应用。但是，制造一个超过6000个碳原子的单原子链提出了巨大的技术挑战。为了预测不同环境中的最佳链长，我们开发了一个蒙特卡洛模型，其中有限长度的Carbyne在有限温度下由碳纳米管封装了4000-15000原子的大小。我们的蒙特卡洛模拟表明，Carbyne-Nanotube的稳定性受碳纳米管，外部压力，温度和链长的慈善和孔隙率的影响。当提供碳纳米管和环境参数的几何结构时，我们的蒙特卡洛算法可以预测内部Carbyne的最大长度。我们的工作为在室温下制造碳链生产的途径超过6000个原子。
The superior electronic, optical and magnetic properties of carbyne have been called for optoelectronic and magnetoelectronic applications. However, manufacturing a monoatomic chain of more than 6000 carbon atoms presents a huge technical challenge. In order to predict the optimal chain length in different environments, we develop a Monte Carlo model in which a finite-length carbyne in the size of 4000-15000 atoms is encapsulated by a carbon nanotube at finite temperatures. Our Monte Carlo simulation shows that the stability of the carbyne-nanotube is influenced by the charity and porosity of carbon nanotube, external pressure, temperature and the chain length. When the geometric structure of carbon nanotube and environmental parameters are provided, our Monte Carlo algorithm can predict the maximum length of the internal carbyne. Our work presents a path to manufacture a carbon chain much longer than 6000 atoms at room temperature.
