Doping-stabilized Au-N compounds via lithium atoms at high pressure

As a powerful tool, pressure can effectively tune the electronic structure of elements, such as gold (Au), to react with other elements and form a material that is inaccessible at atmospheric pressure. However, current knowledge shows that Au cannot form stable compounds with nitrogen (N) even under extreme compression, and it is thus of fundamental interest to hunt stable compounds with Au-N bonds in the fields of physics and chemistry. Here, we perform extensive swarm-intelligence structure searching simulations on the Au-N system under high pressure by introducing the additional element of lithium (Li). Remarkably, a variety of ternary Au-N-Li structures with archetypal Au-N bonds features are proposed to be stable under high pressure, becoming an example of stable compounds with Au-N bonds, where Li plays a key role in providing electrons and improving the stability of the Au-N system. These results establish the theoretical stability of the compressed ternary Au-N-Li system, and more importantly, highlight the importance of lithium as the electron donor in tuning the structures of Au-bearing compounds.