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首页> 外文期刊>RSC Advances >Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure
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Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure

机译：探讨钽簇的大小依赖性和相关性：几何，稳定性，振动谱，磁化和电子结构

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A comprehensive investigation on the equilibrium geometry, relative stability, vibrational spectra, and magnetic and electronic properties of neutral tantalum clusters (Ta _( n ) , n = 2–17) was performed using density functional theory (DFT). We perform a study of the size dependence and correlations among those descriptors of parameters, and showed these could provide a novel way to confirm and predict experimental results. Some new isomer configurations that have never been reported before for tantalum clusters were found. The growth behaviors revealed that a compact geometrical growth route is preferred and develops a body-centered-cubic (BCC) structure with the cluster size increasing. The perfectly fitted functional curve, strong linear evolution, and obvious odd–even oscillation behavior proved their corresponding properties depended on the cluster size. Multiple demonstrations of the magic number were confirmed through the correlated relationships with the relative stability, including the second difference in energy, maximum hardness, and minimum polarizability. An inverse evolution trend between the energy gap and electric dipole moment and strong linear correlation between ionization potentials and polarizability indicated the strong correlation between the magnetic and electronic properties. Vibrational spectroscopy as a fingerprint was used to distinguish the ground state among the competitive geometrical isomers close in energy. The charge density difference isosurface, density of states, and molecular orbitals of selected representative clusters were analyzed to investigate the difference and evolutional trend of the relative stability and electronic structure. In addition, we first calculated the ionization potential and magnetic moment and compared these with the current available experimental data for tantalum clusters.
机译：使用密度泛函理论（DFT）进行对中性钽簇（TA _（N），N = 2-17）的综合性研究的平衡几何形状，相对稳定性，振动光谱和磁性和磁性和电子性质。我们在参数描述符之间执行尺寸依赖性和相关性的研究，并显示这些可以提供一种新的确认和预测实验结果的方法。发现了一些从未报告过钽集群的新的异构配置。生长行为揭示了紧凑的几何生长途径是优选的，并且具有簇尺寸增加的体为立方（BCC）结构。完美拟合的功能曲线，强线性演化和明显的奇数振荡行为证明了它们的相应属性依赖于簇大小。通过与相对稳定性的相关关系确认了幻数的多个演示，包括能量，最大硬度和最小极化性的第二差异。能量隙和电偶极矩之间的反向演进趋势以及电离电位与极化性之间的强线相关性，表明了磁性和电子性质之间的强相关性。振动光谱作为指纹用于区分能量紧密的竞争性几何异构体之间的地位。分析了所选代表区集群的电荷密度差异等值，态度和分子轨道的分子差异，研究了相对稳定性和电子结构的差异和进化趋势。此外，我们首先计算电离电位和磁矩，并将这些与钽簇的当前可用的实验数据进行比较。

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