Möbius型氮化硼纳米带与重金属纳米团簇的相互作用
Möbius boron-nitride nanobelts interacting with heavy metal nanoclusters
AI总结：
本研究利用xTB半经验紧束缚方法比较Ni、Cd、Pb纳米团簇与普通及Möbius型氮化硼纳米带的作用，发现Möbius结构增强结合，Ni呈化学吸附而Cd、Pb为物理吸附。
摘要：
镍、镉和铅纳米团簇如何与氮化硼及Möbius型氮化硼纳米带相互作用？为回答这一问题，我们采用xTB软件中实现的半经验紧束缚框架，确定最低能量几何结构、结合能、复合物稳定性和电子性质。计算表明，重金属纳米团簇可有利地结合于两种氮化硼纳米带，但与Möbius型纳米带的相互作用更强。计算显示，镍纳米团簇具有最低结合能，并与纳米带发生最大电荷转移，其次是镉和铅纳米团簇。在模拟时间内，分子动力学模拟表明所有复合物在298 K下均稳定。遵循纳米带的对称性，前线轨道均匀分布在整个结构中；当纳米带被扭转形成Möbius型纳米带时，这种分布发生改变。拓扑研究表明，金属纳米团簇与Möbius型纳米带之间的键数加倍，并且与镍纳米团簇形成的键强于与镉和铅金属形成的键。综合所有结果，我们得出结论：镍纳米团簇为化学吸附，而镉和铅纳米团簇在两种纳米带中均为物理吸附。
英文摘要：
How do nickel, cadmium, and lead nanoclusters interact with boron-nitride and Mobius-type boron-nitride nanobelts? To answer this question, we used the semiempirical tight binding framework, as implemented in the xTB software, to determine the lowest energy geometries, binding energy, complexes stability, and electronic properties. Our calculations show that heavy metal nanoclusters favorably bind to both boron-nitride nanobelts, although the interaction is stronger with the Mobius-type nanobelt. The calculations show that the nickel nanocluster has the lowest binding energy and the greatest charge transfer with the nanobelts, followed by the cadmium and lead nanoclusters. During the simulation time, the molecular dynamic simulation showed that all complexes were stable at 298 K. Following the nanobelt's symmetry, the frontier orbitals are distributed homogeneously throughout the structure. This distribution changed when the nanobelt was twisted to create the Mobius-type nanobelt. The topological study indicated that the number of bonds between the metal nanoclusters and the Mobius-type nanobelt doubled and that the bonds formed with the nickel nanocluster were stronger than those formed with the cadmium and lead metals. Combining all the results, we conclude that the nickel nanoclusters are chemisorbed, whereas the cadmium and lead nanoclusters are physisorbed in both nanobelts.
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