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Theoretical investigations on geometrical and electronic structures of silver clusters
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-10-14 , DOI: 10.1002/jcc.25577
Takao Tsuneda 1, 2
Affiliation  

Geometrical structures and ground and excited states of silver clusters are theoretically investigated using long‐range corrected (LC) density functional theory (DFT) calculations. The discrepancy between HOMO‐LUMO gaps and the vertical ionization potential minus vertical electron affinity values, which should be the same values, is explored to reveal the significance of long‐range exchange effects on the electronic states of metal clusters. The difference between HOMO‐LUMO gaps and HOMO‐LUMO excitation energies, which is called “exciton binding energy,” is also tested. As a result, it is found that the long‐range exchange effects are requisite in DFT calculations to quantitatively investigate the ground and excited states of metal clusters. © 2018 Wiley Periodicals, Inc.

中文翻译:

银团簇几何和电子结构的理论研究

使用长程校正(LC)密度泛函理论(DFT)计算,从理论上研究了银团簇的几何结构和基态和激发态。探索 HOMO-LUMO 间隙与垂直电离电位减去垂直电子亲和力值之间的差异,这应该是相同的值,以揭示长程交换效应对金属簇电子态的重要性。还测试了 HOMO-LUMO 间隙和 HOMO-LUMO 激发能之间的差异,称为“激子结合能”。结果发现,在 DFT 计算中,长程交换效应是定量研究金属簇的基态和激发态所必需的。© 2018 Wiley Periodicals, Inc.
更新日期:2018-10-14
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