当前位置: X-MOL 学术J. Phys. Chem. Solids › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials
Journal of Physics and Chemistry of Solids ( IF 4.3 ) Pub Date : 2021-01-26 , DOI: 10.1016/j.jpcs.2021.109972
Naveen Kosar , Hira Tahir , Khurshid Ayub , Mazhar Amjad Gilani , Tariq Mahmood

Density functional theory (DFT) calculations have been performed for the single and multi-alkaline earth metal atoms doped C24 fullerene. All possible orientations have been optimized with different spin states to achieve the most stable geometry. Be4@C24 shows the highest interaction energy of −182.87 kcal mol−1 among all complexes. The H-Lgap is increased in single doped complexes but is fairly reduced in all multi-doped cages, and the lowest H-Lgap is observed for Mg4@C24 (0.83 eV) which indicates the conductor behavior of this newly designed complex. NBO analysis is performed to confirm the charge transfer from metal toward the cage. The largest amount of charge (1.18 |e|) transfer has been observed for endohedral Mg@C24 nanocage. Involvement of new HOMO orbitals (due to excess electrons) is confirmed from total density of states (TDOS) spectra of doped cages. It was observed that doping of alkaline earth metal atoms (Be, Mg and Ca) greatly enhanced the first hyperpolarizability. Among all these AEMn@C24 (AEM = Be, Mg and Ca, n = 1, 2, 3, 4) cages, Mg4@C24 shows the highest hyperpolarizability value of 3.62 × 106 au with H-Lgap of 0.83 eV. The results of this study provide a guideline for the synthesis of highly efficient and thermodynamically stable nanocages for the optical and optoelectronic applications.



中文翻译:

用单个和多个碱土金属原子对C 24富勒烯进行理论修饰,以潜在用作NLO材料

已经对单碱金属和多碱土金属原子掺杂的C 24富勒烯进行了密度泛函理论(DFT)计算。所有可能的方向都已用不同的自旋状态进行了优化,以实现最稳定的几何形状。Be 4 @C 24在所有配合物中显示出最高的相互作用能-182.87 kcal mol -1。在单掺杂复合物中,H-Lgap增加,但在所有多掺杂笼中,H-Lgap均显着降低,Mg 4 @C 24的最低H-Lgap(0.83 eV)表示此新设计复合体的导体行为。进行NBO分析以确认电荷从金属向保持架的转移。对于内面Mg @ C 24纳米笼,已观察到最大量的电荷转移(1.18 | e |)。从掺杂笼的总状态密度(TDOS)光谱中可以确认新HOMO轨道的参与(由于电子过多)。观察到,碱土金属原子(Be,Mg和Ca)的掺杂大大增强了第一超极化性。在所有这些AEM n @C 24(AEM = Be,Mg和Ca,n = 1,2,3,4)笼子中,Mg 4 @C 24表现出最高的超极化率值3.62×10 6au,H-Lgap为0.83 eV。这项研究的结果为合成用于光学和光电应用的高效且热力学稳定的纳米笼提供了指南。

更新日期:2021-02-03
down
wechat
bug