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Missing Recipe in the Na-B Bond in NaBH3- Cluster

机译:Missing Recipe in the Na-B Bond in NaBH3- Cluster

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摘要

The multifaceted little Na-B bond in NaBH3- cluster has been the subject of many recent studies. Many proposals have been put forward for the complete understanding of the chemical bonding in NaBH3- cluster. However, none of the studies provided a complete picture. Herein, the missing recipe of the chemical bonding in NaBH3- cluster has been identified which completes the description. Our calculations reveal that the chemical bonding in NaBH3- cluster is more multifaceted than ever thought. Our finding suggests that the NaBH3- cluster features a Na-B one electron bond which is assisted by three 3-centre-2-electron Na-B-H bond. Detailed topological analyses of electron density and electron localization function at the correlated level reveal such a bonding situation. This missing 3-centre-2-electron Na-B-H bond completes the description of chemical bonding in NaBH3- cluster which is at-per with the well established bonding scenario for electron deficient compounds. Similar bonding scenario is observed in KBH3-, CuBH3- and AuBH3- clusters, further lending support to the complete picture of bonding.
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