Solvent field regulated superhalogen in pure and doped gold cluster anions |
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| Institution: | 1. National Key Laboratory of Green Pesticide, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Huaxi District, Guiyang 550025, China;2. Division of Chemistry & Biological Chemistry, School of Physical & Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore;1. Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252000, China;2. School of Chemistry and Chemical Engineering, Jiangxi Provincial Key Laboratory of Functional Molecular Materials Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, China;1. College of Chemistry, Zhengzhou University, Zhengzhou 450001, China;2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;3. University of Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | Condensed-phase synthesis of atomically precise clusters has become a vital branch of cluster science, where solvents are indispensable in the synthesis process. Herein, by employing the density functional theory (DFT) calculations and molecular dynamics (MD) simulations, we demonstrated that polar solvents not only provide an important environment to stabilize clusters, but they can also dramatically alter the electronic property of cluster anions forming novel superhalogen anions. Such a regulation effect was first verified in small model gas-phase pure and doped gold cluster anions, which was further evidenced in a real experimentally synthesized Au18 nanocluster. Different solvation models reveal that the solvent field, which is a noninvasive methodology different from conventional electron-counting rules, can be considered as a novel external field to remarkably increase the electron-binding capability of cluster anions while maintaining their geometrical and electronic structures. Considering the indispensability and convenient availability of the solvents, present findings may boost the potential applications of superatoms in constructing super oxidizers in the condensed phase. |
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