Wang Xiaolin, Zhu Yongcheng, Liu Mei, Jiang Gang, Hou Gao-Lei, Zhang Meng, Yu Kui
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, P. R. China.
Quantum Solid-State Physics, Department of Physics and Astronomy, KU Leuven, Celestijnenlaan 200D, 3001 Leuven, Belgium.
ACS Omega. 2021 Jul 15;6(29):18711-18718. doi: 10.1021/acsomega.1c01550. eCollection 2021 Jul 27.
To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the ZnSe clusters employing first-principles theoretical calculations. The ZnSe cluster, constructed from the InP nanocrystal structure, possesses a ZnSe core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms of the ZnSe cluster. The calculations show that the modifications of one-coordinated atoms change slightly the coordination states and bond lengths of the atoms on the cluster surface. The clusters with the same core structure and different amounts of one-coordinated atoms have similar optical spectra, suggesting the importance of the cluster core structure in their optical properties.
为了解单配位的锌（Zn）和硒（Se）原子对ZnSe团簇的结构、电子和光学性质的影响，我们采用第一性原理理论计算来研究ZnSe团簇。由磷化铟（InP）纳米晶体结构构建的ZnSe团簇，具有一个ZnSe核和16个单配位表面原子。通过添加或去除ZnSe团簇的单配位原子来研究单配位原子的影响。计算结果表明，单配位原子的改变会略微改变团簇表面原子的配位状态和键长。具有相同核结构和不同数量单配位原子的团簇具有相似的光谱，这表明团簇核结构对其光学性质具有重要意义。
