Perveen Saira, Gonzalez Szwacki Nevill
Faculty of Physics, University of Warsaw, Pasteura 5, PL-02093 Warsaw, Poland.
Materials (Basel). 2025 Jan 20;18(2):459. doi: 10.3390/ma18020459.
Atomic clusters exhibit properties that fall between those found for individual atoms and bulk solids. Small boron clusters exhibit planar and quasiplanar structures, which are novel materials envisioned to serve as a platform for designing nanodevices and materials with unique physical and chemical properties. Through past research advancements, experimentalists demonstrated the successful incorporation of transition metals within planar boron rings. In our study, we used first-principles calculations to examine the structure and properties of neutral boron clusters doped with transition metals, denoted as TMB and TMB, where TM = Ti, Cr, Mn, Fe, Co, Nb, or Mo and n=8-10. Our calculations show that the TMB structures, which involve sandwiching metal atoms between two rings (called the drum configuration), and clusters with the single ring configuration, TMB, are stable. These clusters typically have relatively large HOMO-LUMO energy gaps, suggesting high kinetic stability and low chemical reactivity. Moreover, the clusters display interesting magnetic properties, determined not only by the metal atoms but also by the induced magnetism of the boron rings. These structures have potential applications in spintronics and sensing. This work also provides a basis for studying magnetism in the one-dimensional limit.
原子团簇表现出的性质介于单个原子和块状固体的性质之间。小硼团簇呈现平面和准平面结构，这些新型材料有望作为设计具有独特物理和化学性质的纳米器件和材料的平台。通过过去的研究进展，实验人员证明了过渡金属成功地掺入平面硼环中。在我们的研究中，我们使用第一性原理计算来研究掺杂过渡金属的中性硼团簇的结构和性质，记为TMBₙ和TMBₙ₊₁，其中TM = Ti、Cr、Mn、Fe、Co、Nb或Mo且n = 8 - 10。我们的计算表明，TMBₙ结构（涉及将金属原子夹在两个环之间，称为鼓形构型）以及具有单环构型的团簇TMBₙ₊₁是稳定的。这些团簇通常具有相对较大的HOMO - LUMO能隙，表明具有高动力学稳定性和低化学反应活性。此外，这些团簇表现出有趣的磁性，这不仅由金属原子决定，还由硼环的感应磁性决定。这些结构在自旋电子学和传感方面具有潜在应用。这项工作也为研究一维极限下的磁性提供了基础。
