Crystal structures of transition metal pernitrides predicted from first principles.

ABSTRACT: We have extensively explored the stable crystal structures of early-transition metal pernitrides (TMN₂, TM = Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, and Ta) at ambient and high pressures using effective CALYPSO global structure search algorithm in combination with first-principles calculations. We identified for the first time the ground-state structures of MnN₂, TaN₂, NbN₂, VN₂, ZrN₂, and HfN₂ pernitrides, and proposed their synthesis pressures. All predicted crystal structures contain encapsulated N₂ dumbbells in which the two N atoms are singly bonded to a [N₂]^4- pernitride unit utilizing the electrons transferred from the transition metals. The strong nature of the single dinitrogen bon

SUBMITTER: Yu R 

PROVIDER: S-EPMC9088874 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature