Novel Polyhydrido Copper Nanoclusters

November 12, 2020
Novel Polyhydrido Copper Nanoclusters
Top view (left) and side view (right) of the Cu30H18 cage as determined by neutron diffraction. The central icosahedron is shown in green. Color code for atoms: Cu (blue), H (light pink).

Scientific Achievement

Nanoclusters with chemical formula [Cu30H18{S2P(OnPr)2}12] were synthesized and shown to contain empty central Cu12 icosahedra with six of the eighteen hydrides in a seesaw geometry, where the central hydride bonds to four Cu atoms with a local C2v symmetry, hitherto unknown in metal hydride chemistry.

Significance and Impact

Ligand protected polyhydrido copper clusters like [Cu30H18{S2P(OnPr)2}12] constitute a new class of materials in nanoscience with great promise for uses in hydrogen storage for solar energy, selective catalysis, and other applications.

Research Details

  • [Cu30H18{S2P(OnPr)2}12] was synthesized and characterized via electrospray ionization mass spectrometry, nuclear magnetic resonance, and X-ray diffraction.
  • Single crystal neutron diffraction yielded a definitive determination of the hydrogen atom locations, in agreement with Density Functional  Theory calculations.

“Polyhydrido Copper Nanoclusters with a Hollow Icosahedral Core: [Cu30H18{E2P(OR)2}12] (E=S or Se; R=nPr, iPr or iBu)”

Subrat Kumar Barik, Shou-Chih Huo, Chun-Yen Wu, Tzu-Hao Chiu, Jian-Hong Liao, Xiaoping Wang, Samia Kahlal, Jean-Yves Saillard, and C. W. Liu,

Chemistry Europe Journal, 26, 10471-10479 (2020).