Aravantinos-Zafiris Nikos, Michos Fotios I, Sigalas Michail M
Department of Environment, Ionian University, 29100 Zakynthos, Greece.
Department of Materials Science, University of Patras, 26504 Patras, Greece.
Nanomaterials (Basel). 2024 Nov 28;14(23):1918. doi: 10.3390/nano14231918.
In this work, the vibrational spectra of magnesium monochalcogenide nanoparticles were examined numerically. The calculations were performed with Density Functional Theory and the examined magnesium monochalcogenide nanoparticles were formed from an initial cubic-like unit with type Mg4Y4, where Y=S,Se,Te, after elongating this unit along one, two, and three vertical directions. Therefore, beyond the initial building block, different groups of magnesium monochalcogenide nanoparticles were examined in the form MgxYx, where x=8,16,24. Especially for the case where the chalcogen part of the nanoparticle was sulfur, another group of nanoparticles was examined where x=32. For this group of the examined nanostructures, an exotic case was also included in the calculations. Among the findings of this research was the existence of stable structures, of the examined morphologies. The calculations of this research led to the identification of both common characteristics and differences among these nanostructures. These characteristics regarding their vibrational modes could be a very useful tool, especially for experimentalists. The relevant phonon spectrum that was extracted from the calculations also provided very useful information regarding the examined nanoparticles and their potential uses in several technological applications.
在这项工作中，对一硫族化镁纳米颗粒的振动光谱进行了数值研究。计算采用密度泛函理论进行，所研究的一硫族化镁纳米颗粒由初始的类立方单元Mg4Y4（其中Y = S、Se、Te）沿一个、两个和三个垂直方向拉长后形成。因此，除了初始构建单元外，还研究了不同组的一硫族化镁纳米颗粒，其形式为MgxYx，其中x = 8、16、24。特别是当纳米颗粒的硫族部分为硫时，还研究了另一组x = 32的纳米颗粒。对于这组所研究的纳米结构，计算中还包括了一个特殊情况。该研究的发现之一是所研究形态中存在稳定结构。这项研究的计算结果有助于识别这些纳米结构的共同特征和差异。这些关于其振动模式的特征可能是一个非常有用的工具，尤其对实验人员而言。从计算中提取的相关声子谱也提供了关于所研究纳米颗粒及其在多种技术应用中潜在用途的非常有用的信息。
