Peking University Makes New Progress in Research on the Metallicity of Boron Nitride Materials

Recently, the Journal of the American Chemical Society (JACS) published the full text of the research group of Professor Wang Qian of Peking University Applied Physics and Technology Research Center and its collaborators entitled "Three-dimensional Metallic Boron Nitride" Research papers report on their latest progress in the theoretical design and research of three-dimensional metallic boron nitride materials.

Boron and nitrogen are adjacent to carbon in the periodic table, and are typical compounds composed of boron and nitrogen. Boron nitride (Boron Nitride) materials are similar in structure and density to carbon materials. For example, they can form one-dimensional nanotubes, two-dimensional nanosheets and three-dimensional diamond structures with similar structures. However, unlike carbon, all boron nitride materials discovered so far are insulators, and carbon can exhibit metallic properties in certain specific configurations. Since boron nitride materials have very good thermal and chemical stability, boron nitride is usually used as a high-temperature insulating material. If the metallization of boron nitride can be achieved, its application fields will be greatly expanded, and scientists have made unremitting efforts for this purpose. Existing research shows that although both elemental boron and nitrogen can be metallized by high-pressure means, the binary compound boron nitride they constitute still exhibits insulating properties under high pressure. In pure boron nitride materials, since the electronegativity of boron and nitrogen is very different, boron and nitrogen usually form strong polar covalent bonds, making the electrons highly localized. It is very difficult to achieve metallic properties. Although the physical and chemical environment of the boron nitride material can be changed by edge or surface modification, external electric field, etc., the intrinsic metallic properties of the boron nitride material are not obtained from this.

Wang Qian's group and his collaborators analyzed the conditions required to realize the metallization of boron nitride materials, and the use of boron atoms can form a multi-electron multi-center bond, and designed a class of sp2-sp3 hybrid hybrid nitrogen The tetragonal crystal structure of boron oxide is proved by high-precision theoretical calculation and simulation. Its thermodynamic metastability and kinetic stability are demonstrated. The calculation of electronic structure shows that this type of boron nitride material is metallic. Due to the unique stacking method adopted by the atoms in this new structure, part of the p-electrons in the B atoms of sp2 hybridization show delocalization characteristics, and the metal characteristics are derived from these delocalization electrons. This metallic boron nitride material has very broad application prospects in the preparation of new electronic devices, etc. At the same time, this discovery also makes people have a new understanding of the traditional insulating material boron nitride.

In the column of "Spotlights on Recent JACS Publications", JACS made the remarks on the topic of "High-Temperature Insulator Has Metallic Potential" and selected this research work as a highlight. In addition, Chemistryviews website under Wiley-VCH made a special comment on this work under the title of "Anything C Can Do, Can BN Do Better?"

The first author of the paper is Zhang Shunhong, a PhD student of the Applied Physics and Technology Research Center of Peking University, and the corresponding author is Professor Wang Qian. The collaborators include Professor Yoshiyuki Kawazoe of the Institute of Metal Research at Tohoku University, Japan, and Professor Puru Jena of the Physics Department of Virginia Commonwealth University. The research was supported by the National Natural Science Foundation of China and the 973 project.

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