Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures

The Journal of Physical Chemistry Letters
Jack BinnsRoss T Howie

Abstract

Transition-metal nitrides have applications in a range of technological fields. Recent experiments have shown that new nitrogen-bearing compounds can be accessed through a combination of high temperatures and pressures, revealing a richer chemistry than was previously assumed. Here, we show that at pressures above 50 GPa and temperatures greater than 1500 K  elemental copper reacts with nitrogen, forming copper diazenide (CuN2). Through a combination of synchrotron X-ray diffraction and first-principles calculations we have explored the stability and electronic structure of CuN2. We find that the novel compound remains stable down to 25 GPa before decomposing to its constituent elements. Electronic structure calculations show that CuN2 is metallic and exhibits partially filled N2 antibonding orbitals, leading to an ambiguous electronic structure between Cu+/Cu2+. This leads to weak Cu-N bonds and the lowest bulk modulus observed for any transition-metal nitride.

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Citations

May 29, 2019·Physical Chemistry Chemical Physics : PCCP·Zhao LiuDefang Duan
Jan 24, 2020·Journal of Computational Chemistry·Yujia XuYongjun Lü
May 7, 2020·Physical Chemistry Chemical Physics : PCCP·Chunhong MaGuochun Yang
Feb 10, 2021·The Journal of Chemical Physics·Xin DuGuochun Yang
Oct 28, 2021·The Journal of Physical Chemistry. B·Yang WenCui Qiliang
Oct 13, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yuting ZhouKeqiu Chen
Jan 7, 2022·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Wencheng LuPengyue Gao

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