Roy Debashis, Ahmed Farid
Department of Physics, Comilla University, Cumilla 3506, Bangladesh.
Department of Physics, Jashore University of Science and Technology, Jashore, 7408, Bangladesh.
Heliyon. 2023 Jul 1;9(7):e17886. doi: 10.1016/j.heliyon.2023.e17886. eCollection 2023 Jul.
First Principle DFT calculations employing the B3LYP/LanL2DZ/SDD level of theory were used to analyze the various characteristics of boron nanoclusters (B, B, and B). These pure structures were further doped with four transition metals (Ta, Ti, Tc, and V) to examine the enhancement of the pure structures' structural, electrical, and optical features. To study structural stability, we have estimated cohesion energy and imaginary frequencies. Cohesion energies were entirely negative, with a range of -3.37 eV to -8.07 eV, and most constructions had no imaginary frequencies, indicating their structural occurrences. The calculated adsorption energy suggests that the order of stability of the pristine boron nanoclusters is B>B>B, and TcB and TcB are the more stable structures. Mulliken charge, DOS, HOMO-LUMO, and the HOMO-LUMO gap have all been examined in-depth to provide insight into electrical characteristics. UV-Vis and CD measurements show the doped boron nanoclusters have excellent optical properties. Aside from calculating thermodynamic functions, we have also calculated the global DFT parameters, which give us a deep quantum mechanical understanding of the optimized structure for further research and applications in the field of science and technology
采用B3LYP/LanL2DZ/SDD理论水平的第一性原理密度泛函理论（DFT）计算，对硼纳米团簇（B、B和B）的各种特性进行了分析。这些纯结构进一步用四种过渡金属（Ta、Ti、Tc和V）进行掺杂，以研究纯结构的结构、电学和光学特性的增强情况。为了研究结构稳定性，我们估算了内聚能和虚频。内聚能均为负值，范围在-3.37 eV至-8.07 eV之间，且大多数结构没有虚频，表明它们的结构存在。计算得到的吸附能表明，原始硼纳米团簇的稳定性顺序为B>B>B，且TcB和TcB是更稳定的结构。对Mulliken电荷、态密度（DOS）、最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）以及HOMO-LUMO能隙进行了深入研究，以深入了解电学特性。紫外可见光谱（UV-Vis）和圆二色光谱（CD）测量表明，掺杂后的硼纳米团簇具有优异的光学性能。除了计算热力学函数外，我们还计算了全局DFT参数，这使我们对优化结构有了深入的量子力学理解，以便在科学技术领域进行进一步的研究和应用。
