Observation of a bcc-like framework in polyhydrido copper nanoclusters
Qi-Lin Guo, Bao‐Liang Han, Cunfa Sun, Zhi Wang, Peng Tao, Jinqing Lin, Geng‐Geng Luo, Chen‐Ho Tung, Di Sun
Abstract
could be regarded as an incomplete and distorted version of 3 × 2 × 2 "cutout" of the body-centered cubic (bcc) bulk phase, which was strikingly different to the fcc structure of bulk Cu. The bcc framework came as a surprise, as no bcc structures have been previously observed in Cu NCs. A comparison with the ideal bcc arrangement of 18 Cu atoms in the bcc lattice suggests that the distortion of the bcc structure results from the insertion of interstitial hydrides. The existence, number, and location of hydrides in these polyhydrido Cu NCs are established by combined experimental and DFT results. These results have significant implications for the development of high-nuclearity Cu hydride NCs with a non-fcc architecture.