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Boron-Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster |
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| Authors: | Nikita Fedik Chaonan Mu Dr Ivan A Popov Wei Wang Jie Wang Dr Haopeng Wang Prof Dr Kit H Bowen Prof Dr Alexander I Boldyrev Prof Dr Xinxing Zhang |
| Institution: | 1. Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT, 84322-0300 USA
These authors contributed equally to this work.;2. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of, Education), Renewable Energy Conversion and Storage Center (ReCAST), College of Chemistry, Nankai University, Tianjin, 300071 P. R. China These authors contributed equally to this work.;3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545 USA;4. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of, Education), Renewable Energy Conversion and Storage Center (ReCAST), College of Chemistry, Nankai University, Tianjin, 300071 P. R. China;5. Departments of Chemistry and Material Science, Johns Hopkins University, Baltimore, MD, 21218 USA;6. Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT, 84322-0300 USA |
| Abstract: | Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z+2. Specifically, we show that due to the electron donation from Al to B, the negatively charged B≡B kernel in the B2Al3− cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B2Al3− exhibits a direct B–B distance of 1.553 Å, and its calculated electron vertical detachment energies are in excellent agreement with the corresponding values of the experimental photoelectron spectrum. Chemical bonding analysis revealed one σ and two π bonds between the two B atoms, thus confirming a classical textbook B≡B triple bond, similar to that of N2. |
| Keywords: | ab initio calculations B≡B triple bond boron clusters photoelectron spectroscopy |