Guin Surajit, Halder Sasthi Charan, Ghosh Sourav Ranjan, Jana Atish Dipankar
Department of Physics, Behala College, Parnasree, Kolkata, 700060, West Bengal, India.
Department of Physics, Heritage Institute of Technology, Kolkata, 700107, India.
J Mol Model. 2023 Nov 21;29(12):383. doi: 10.1007/s00894-023-05781-4.
Dynamic metal nanoclusters have become a hot area of research in the field of nanoscience and nanotechnology due to their potential applications in micro devices. One such dynamic cluster is a quasi-planar ground state (GS) Al cluster which exhibits an electric field driven up and down flipping motion of the flexible tail which oscillates with respect to the mean plane. A Car-Parrinello molecular dynamics (CPMD) simulation has been carried out to understand the nature of dynamics of the cluster. CPMD simulation study reveals that the flexible tail region of the Al isomeric system (two ground states M1, M2 and a transition state TS connecting them) can be engaged in a systematic up down flipping motion by the application of a transverse electric field. A saw tooth electric field of amplitude 5.19 V/nm is sufficient to induce the up-and-down flipping oscillation of the cluster, which has an average oscillation frequency of around 20 THz. AIM, NICS and AdNDP analyses also have been carried out to understand the fluxional nature of the cluster from the electronic structural perspective. Electronic structural analysis of selected optimized intermediate states in the presence of transverse electric field has also been analyzed to correlate the electronic structure with the dynamic nature of the cluster.
Single-point energies of all intermediate states between two minima of Al clusters connected through a transition state cluster. Optimized geometries of Al clusters in the presence of electric field of different strengths have been carried out by using the Gaussian 03 package. 6-311 + G(d) basis set and B3LYP hybrid density functional have been utilized for these studies. To establish the flipping motion, Car-Parrinello molecular dynamics (CPMD) has been performed using the cp.x module of the Quantum ESPRESSO 6.3.0 program package using the Perdew-Burke-Ernzerhof (PBE) functional, plane-wave basis set and ultrasoft pseudopotentials. ORTEP-3 and POV ray-3.7 software packages have been used for visualization and graphics generation. Atoms in molecule (AIM), Adaptive Natural Density Partitioning (AdNDP) analysis have been carried out using Multiwfn 3.7 program package.
由于动态金属纳米团簇在微器件中的潜在应用，它们已成为纳米科学和纳米技术领域的一个热门研究领域。一种这样的动态团簇是准平面基态（GS）铝团簇，它表现出柔性尾部的电场驱动上下翻转运动，该尾部相对于平均平面振荡。已经进行了Car-Parrinello分子动力学（CPMD）模拟以了解团簇动力学的本质。CPMD模拟研究表明，通过施加横向电场，铝异构体系统（两个基态M1、M2以及连接它们的一个过渡态TS）的柔性尾部区域可以进行系统的上下翻转运动。振幅为5.19 V/nm的锯齿形电场足以诱发团簇的上下翻转振荡，其平均振荡频率约为20太赫兹。还进行了AIM、NICS和AdNDP分析，以便从电子结构角度了解团簇的流动性质。在存在横向电场的情况下，对选定的优化中间态进行了电子结构分析，以将电子结构与团簇的动态性质相关联。
通过过渡态团簇连接的铝团簇两个极小值之间所有中间态的单点能量。使用高斯03软件包对不同强度电场存在下的铝团簇进行了优化几何结构计算。这些研究使用了6-311 + G(d)基组和B3LYP混合密度泛函。为了确定翻转运动，使用Quantum ESPRESSO 6.3.0程序包的cp.x模块，采用Perdew-Burke-Ernzerhof（PBE）泛函、平面波基组和超软赝势进行了Car-Parrinello分子动力学（CPMD）模拟研究。使用ORTEP-3和POV ray-3.7软件包进行可视化和图形生成。使用Multiwfn 3.7程序包进行了分子中的原子（AIM）、自适应自然密度划分（AdNDP）分析。
