Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands |
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| Authors: | Nikolay V Tkachenko Prof Dr Zhong-Ming Sun Prof Dr Alexander I Boldyrev |
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| Institution: | 1. Department of Chemistry and Biochemistry, Utah State University Logan, Utah, 84322 United States;2. School of Materials Science and Engineering State Key Laboratory of Elemento-Organic Chemistry Tianjin Key Lab for Rare Earth Materials and Applications, Nankai University, Tianjin, 300350 China |
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| Abstract: | Electronic properties of series of alkali metals complexes with crown ethers and cryptands were studied via DFT hybrid functionals. For M(2.2.2]crypt)] (M=Li, Na, K) extremely low (1.70–1.52 eV) adiabatic ionization potentials were found. Such low values of ionization energies are significantly lower than those of alkali metal atoms. Thus, the investigated complexes can be defined as superalkalis. As a result, our investigation opens up new directions in the designing of chemical species with record low ionization potentials and extends the explanation of the ability of the cryptates and alkali crown ether complexes to stabilize multiple charged Zintl ions. |
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| Keywords: | alkali metal complexes density functional calculations ionization potential superalkali Zintl ions |
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