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首页> 外文期刊>RSC Advances >Structures, stabilities and spectral properties of metalloborospherenes MB0/?40 (M = Cu, Ag, and Au)
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Structures, stabilities and spectral properties of metalloborospherenes MB0/?40 (M = Cu, Ag, and Au)

机译：MB 0 /？ 40 （M = Cu，Ag和Au）的金属硼原子分子MBs的结构，稳定性和光谱性质

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The discovery of borospherene B40 marks the onset of a new class of boron fullerenes and it is of current interest in chemical physics and, in particular, boron chemistry. In this work, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to study the structures, stabilities, photoelectron spectra, infrared spectra, Raman spectra and electronic absorption spectra of metalloborospherenes MB0/?40 (M = Cu, Ag, and Au). It is found that Cu, Ag and Au atoms can form stable exohedral metalloborospherenes M&B0/?40 (M = Cu, Ag, and Au) and endohedral metalloborospherenes M@B0/?40 (M = Cu, Ag, and Au). In addition, the relative energies of these metalloborospherenes suggest that Cu, Ag and Au atoms favor the exohedral configuration. The Cu atom favors an exohedral geometry with the dopant face-capping a heptagon on the side surface (η7-Cu), whereas Ag and Au atoms favor exohedral geometries with the dopant bonding a side boron atom of the hexagonal ring. The calculated spectra suggest that doping of metal atoms in borospherene B40 can change the spectral features since the extra metal atoms can modify the electronic structure of borospherene B40. The addition of metal atoms can lead to more infrared and Raman active modes and redshift the electronic absorption spectra. The calculated results also show that metalloborospherenes MB0/?40 (M = Cu, Ag, and Au) have different and meaningful spectral features, insight into the spectral properties is important to understand the compounds and reveal their potential applications. These spectral features can be readily compared with future spectroscopy measurements and used as fingerprints to identify and distinguish the metalloborospherenes MB0/?40 (M = Cu, Ag, and Au).
机译：硼原子B 40 的发现标志着一类新的硼富勒烯的诞生，目前在化学物理学中尤其是在硼化学中引起人们的兴趣。在这项工作中，进行了密度泛函理论（DFT）和随时间变化的密度泛函理论（TD-DFT）的计算，以研究金属硼原子MB 0 /？ 40 （M = Cu，Ag和Au）。发现Cu，Ag和Au原子可以形成稳定的外表面金属硼硼烷M＆B 0 /？ 40 （M = Cu，Ag和Au）和内膜金属硼原子M @ B 0 /？ 40 （M = Cu ，Ag和Au）。此外，这些金属硼原子的相对能量表明，Cu，Ag和Au原子有利于面外构型。 Cu原子有利于外表面几何形状，掺杂物的侧面在侧面覆盖一个七边形（η7-Cu），而Ag和Au原子有利于外表面几何形状，且掺杂物结合六角形环的侧硼原子。计算得出的光谱表明，硼原子B 40 中的金属原子的掺杂可以改变光谱特征，因为多余的金属原子可以改变硼原子B 40 。金属原子的添加可以导致更多的红外和拉曼活性模式，并使电子吸收光谱红移。计算结果还表明，金属硼原子MB MB 0 /？ 40 （M = Cu，Ag和Au）具有不同且有意义的光谱特征，深入了解光谱性质对于理解化合物并揭示其潜在应用很重要。这些光谱特征可以很容易地与将来的光谱测量结果进行比较，并用作指纹来识别和区分金属硼硼烷MB 0 /？ 40 （M =铜，银和金）。

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