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Hou GL, Feng G, Zhao LJ, et al. Structures and Electronic Properties of (KI)n(-/0) (n = 1-4) and K(KI)n(-/0) (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab Initio Calculations. J Phys Chem A. 2015;119(45):11154-61doi: 10.1021/acs.jpca.5b09205.
Hou, G. L., Feng, G., Zhao, L. J., Xu, H. G., & Zheng, W. J. (2015). Structures and Electronic Properties of (KI)n(-/0) (n = 1-4) and K(KI)n(-/0) (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab Initio Calculations. The journal of physical chemistry. A, 119(45), 11154-61. https://doi.org/10.1021/acs.jpca.5b09205
Hou, Gao-Lei, et al. "Structures and Electronic Properties of (KI)n(-/0) (n = 1-4) and K(KI)n(-/0) (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab Initio Calculations." The journal of physical chemistry. A vol. 119,45 (2015): 11154-61. doi: https://doi.org/10.1021/acs.jpca.5b09205
Hou GL, Feng G, Zhao LJ, Xu HG, Zheng WJ. Structures and Electronic Properties of (KI)n(-/0) (n = 1-4) and K(KI)n(-/0) (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab Initio Calculations. J Phys Chem A. 2015 Nov 12;119(45):11154-61. doi: 10.1021/acs.jpca.5b09205. Epub 2015 Oct 29. PMID: 26473992.
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J Phys Chem A. 2015 Nov 12;119(45):11154-61. doi: 10.1021/acs.jpca.5b09205. Epub 2015 Oct 29.

Structures and Electronic Properties of (KI)n(-/0) (n = 1-4) and K(KI)n(-/0) (n = 1-3) Clusters: Photoelectron Spectroscopy, Isomer-Depletion, and ab Initio Calculations.

The journal of physical chemistry. A

Gao-Lei Hou, Gang Feng, Li-Juan Zhao, Hong-Guang Xu, Wei-Jun Zheng

Affiliations

  1. Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences , Beijing 100190, China.

PMID: 26473992 DOI: 10.1021/acs.jpca.5b09205

Abstract

The (KI)n(-) (n = 1-4) and K(KI)n(-) (n = 1-3) clusters were studied by negative ion photoelectron spectroscopy and ab initio calculations. Comparison between the theoretical vertical detachment energies and the experimental values revealed that multiple isomers may coexist in the experiments. The existence of two isomers for K(KI)(-) and K(KI)2(-) were confirmed directly by isomer-depletion experiments, in which the low adiabatic detachment energy isomers were depleted by a 1064 nm laser beam before the anions were photodetached by a 532 nm laser beam. Our results show that the most stable structures of the K(KI)(-), (KI)2(-), and K(KI)2(-) anions are chain structures, while those of their neutral counterparts are planar. Three-dimensional structures start to appear at n = 3 for (KI)n(-/0) and K(KI)n(-/0). In the K(KI)n(-) cluster anions, the excess electron is localized on the extra K atom and forms an electron pair with the existing s electron of the K atom; the resulting negatively charged K prefers to interact with the other positively charged K atoms rather than with the I atoms. Both the anionic and neutral (KI)4 clusters have cuboid structures, which may be regarded as the smallest structural motif of KI crystal.

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