Civil Engineering Department, Sharif University of Technology, Tehran, Iran.
Department of Civil and Environmental Engineering, University of California Irvine, Irvine, USA.
Sci Rep. 2023 Jan 20;13(1):1100. doi: 10.1038/s41598-023-28245-4.
With the synthesis of nanocar structures the idea of transporting energy and payloads on the surface became closer to reality. To eliminate the concern of diffusive surface motion of nanocars, in this study, we evaluate the motion of C and C-based nanovehicles on graphene and hexagonal boron-nitride (BN) surfaces using molecular dynamics simulations and potential energy analysis. Utilizing the graphene-hBN hybrid substrate, it has been indicated that C is more stable on boron-nitride impurity regions in the hybrid substrate and an energy barrier restricts the motion to the boron-nitride impurity. Increasing the temperature causes the molecule to overcome the energy barrier frequently. A nanoroad of boron-nitride with graphene sideways is designed to confine the surface motion of C and nanovehicles at 300 K. As expected, the motion of all surface molecules is limited to the boron-nitride nanoroads. Although the motion is restricted to the boron-nitride nanoroad, the diffusive motion is still noticeable in lateral directions. To obtain the unidirectional motion for C and nanocars on the surface, a temperature gradient is applied to the surface. The unidirectional transport to the nanoroad regions with a lower temperature occurs in a short period of time due to the lower energies of molecules on the colder parts.
随着纳米汽车结构的合成，在表面上运输能量和有效载荷的想法变得更加接近现实。为了消除对纳米汽车扩散表面运动的担忧，在这项研究中，我们使用分子动力学模拟和势能分析来评估 C 和基于 C 的纳米载体在石墨烯和六方氮化硼（BN）表面上的运动。利用石墨烯-hBN 杂化衬底，表明 C 在杂化衬底中的硼氮杂质区域更稳定，并且能垒限制了其在硼氮杂质上的运动。升高温度会导致分子频繁地克服能垒。设计了具有石墨烯侧向的硼氮纳米通道，以限制 C 和纳米载体在 300 K 时的表面运动。正如预期的那样，所有表面分子的运动都被限制在硼氮纳米通道内。尽管运动受到限制，但在侧向方向上仍然可以观察到扩散运动。为了在表面上获得 C 和纳米车的单向运动，在表面上施加温度梯度。由于较冷部分的分子能量较低，因此在短时间内，分子会向温度较低的纳米通道区域进行单向输运。
