Jingyi Wu

Planar Quinary Cluster inside a Fullerene Cage: Synthesis and Structural Characterizations of Sc3NC@C80-Ih

The endohedral fullerene Sc(3)NC@C(80)-I(h) has been synthesized and characterized; it has an unprecedented planar quinary cluster in a fullerene cage. It is also the first chemical compound in which the presence of an unprecedented (NC)(3-) trianion has been disclosed. The fascinating intramolecular dynamics in Sc(3)NC@C(80)-I(h) enables the whole molecule to display high polarity and promising ferroelectricity. This finding inspires the possibility that such a planar quinary cluster may be useful in constructing many other endohedral fullerenes.

Russian-Doll-Type Metal Carbide Endofullerene: Synthesis, Isolation, and Characterization of Sc4C2@C80

For the first time, we have produced the stable compound Sc(4)C(2)@C(80)-I(h) and characterized it as a metal carbide endofullerene by FTIR and Raman spectroscopies in combination with DFT calculations. Furthermore, DFT calculations have demonstrated that this molecule has a Russian-doll-type structure, C(2)@Sc(4)@C(80).

Spin Divergence Induced by Exohedral Modification: ESR Study of Sc3C2@C80 Fulleropyrrolidine

973 Program [2006CB300402]; NSFC [20821003, 20702053]; Important National Science & Technology Specific Projects [2008ZX05013-004]; Chinese Academy of Sciences

Susceptible electron spin adhering to an yttrium cluster inside an azafullerene C79N

Highly impressionable electron spin was found in endohedral azafullerene Y(2)@C(79)N at low temperature or upon exohedral chemical modification. These external stimulations can be employed to manipulate the spin-active Y(2)@C(79)N and can further be used in quantum processes for promising information-carrying spin systems and molecular devices.

Steering Metallofullerene Electron Spin in Porous Metal-Organic Framework.

Paramagnetic endohedral fullerenes are ideal candidates for quantum information processing and high-density data storage due to their protected spins with particularly high stability. Herein, we report a solid spin system based on a paramagnetic metallofullerene Y2@C79N through incarcerating it into the cage-shaped pores of a metal-organic framework (MOF-177). In this kind of guest and host complex, the Y2@C79N molecules inside the pores of MOF crystal show axisymmetric paramagnetic property. It was found that the pores of MOF-177 crystal play an important role in dispersing the Y2@C79N molecules as well as in steering their electron spin. The group of arranged Y2@C79N molecules and their electron spins in MOF crystals are potential quantum bits for quantum information science and data storage. Moreover, this kind of solid spin system can be used as a probe for nanoscale nuclear magnetic resonance or for motion imaging of a single biomolecule.

Electron Spin Manipulation via Encaged Cluster: Differing Anion Radicals of Y2@C82-Cs, Y2C2@C82-Cs, and Sc2C2@C82-Cs.

Endohedral metallofullerene species with controllable electron spin have attracted increasing attention along with their potential application in quantum information processing. In this paper, we report the electron spin manipulation via encage cluster through comparative studies on the anion radicals of metallofullerene Y2@C82-Cs, Y2C2@C82-Cs, and Sc2C2@C82-Cs. Although these three radical species have the same parent fullerene cage, we found that the unpaired spin characteristics as well as metal-spin couplings of them can be greatly affected by endohedral clusters. Furthermore, based on theoretical calculations, it was revealed that the encaged clusters can affect the electronic population of pristine endohedral metallofullerenes and eventually manipulate the spin distribution of their corresponding anion radicals. Our findings are referential to the spin coherence in information processing due to the variable paramagnetism of these metallofullerene radicals.

Preparation of rutile TiO2 by hydrolysis of TiOCl2 solution: experiment and theory

Titanium slag with a perovskite phase (CaTiO3) is difficult to use in traditional titanium dioxide production. Herein, we demonstrate that HCl can decompose CaTiO3 with a high acidolysis ratio of >97 wt% to obtain a TiOCl2 solution. With subsequent hydrolysis and calcination, rutile TiO2 was synthesised in one step without crystalline-structure transformation. As hydrolysis of the TiOCl2 solution to prepare metatitanic acid (H2TiO3) is an essential step in the process, a simulated pure TiOCl2 solution (prepared from TiCl4 and H2O) was confirmed to have the same structure in water as HCl-treated CaTiO3 slag by Raman spectroscopy. The TiOCl2 solution was also concluded to have the Ti compound cluster of (Ti2O2)(H2O)4Cl4, based on DFT calculations from the Raman data and the curve fit for the hydrolysis ratio. By elucidating the relationship between the H2TiO3 particle size and the concentration of Ti4+ and HCl, we identified the nuclear energy as -19.46 kJ mol−1. Moreover, a complete scheme for the production of rutile TiO2, induced by TiOCl2 solution hydrolysis, was proposed. Periodic structures show the feasibility of the following transformation occurring through a simple structural rearrangement: (Ti2O2)(H2O)4Cl4 (in solution)–Ti(OH)(H2O)2Cl3 (with addition of HCl)–Ti(OH)2Cl2 (1-dimentional growth and removal of HCl)–rutile-type Ti(OH)2Cl2 (stack)–rutile TiO2 (with removal of HCl).