Lanthanium nitride LaN₉ featuring azide units: the first metal nine-nitride as a high-energy-density material

Abstract

The high-pressure phase diagrams of the La-N binary system were systematically constructed using the CALYPSO method and first-principles calculations. In addition to the pressure-induced La-N compounds reported previously, we have...

Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies

“…Normally, the nitrogen skeletons are prone to enhance their stabilities through bonding with the metal atoms and their structures show diversity, making them environmentally friendly high-energy-density material candidates. 7–10 Thus, the investigations on the varied geometries and structural stabilities of metal-doped nitrogen clusters have attracted much attention. Ongoing efforts focus on understanding the distinct structural patterns and evolutions guided by different metal-doped nitrogen clusters, with the goal of elucidating the interactions and bonding mechanisms between the metal atoms and the main nitrogen ligands.…”