Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

DOI码：10.1038/s41467-019-12877-0

所属单位：扬州大学

教研室：物理化学

发表刊物：Nature Communications

摘要：Despite their early experimental production and observation, the unambiguous molecular structures of metal-containing boron nitride (BN) nanocages still remain mysterious. It has been commonly assumed that this family of compounds has the metal atom confined inside the cage, just like their isoelectronic cousins, carbon metallofullerenes do. Here, we demonstrate that Ti(BN)n (𝑛 = 12–24) complexes have, unexpectedly, an exohedral structure instead of an endohedral one, which could be verified by collision-induced dissociation experiments. The predicted global minimum structures exhibit some common bonding features accounting for their high stability, and could be readily synthesized under typical conditions for generating BN nanoclusters. The Ti doping dramatically changes not only the cage topology, but the arrangement of B and N atoms, endowing the resultant compounds with potential for CO2 capture and nitrogen fixation. These findings may expand or alter the understanding of BN nanostructures functionalized with other transition metals.

第一作者：李如意

论文类型：SCI

通讯作者：汪洋

卷号：10

页面范围：4908

是否译文：否

发表时间：2019-10-28

收录刊物：SCI