Construction strategies for high-nitrogen M8N60 complexes with high detonation heat and controllable stability. (15th November 2021)

• Record Type: Journal Article
• Authors: Liu, Min; Han, Xun; Huang, Zhong; Huang, Hui; Long, Xinping; Tan, Bisheng
• Is Part Of: Polyhedron. Volume 209(2021)
• Publication Date: 2021-11-15
• Subjects: Primary explosives -- Multicore metal complexes -- Spin multiplet -- Magnetic susceptibility -- Spintronic materials; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2021.115451
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: High-nitrogen multicore metal complexes M8 N60 is proposed; M8 N60 is high detonation heat and high stability; Structure and stability can be controlled by electron spin multiplets for M8 N60 . Abstract: Due to electronic structure of conventional primary explosives with CHNO, such systems present a significant challenge to improving energy utilization. In this work, high-nitrogen multicore metal Complex M8 N60 (M = Cr, Mo, W, Mn, Re) were built as primary explosive by density functional theory (DFT) to contain metal–metal multiple bonds (M≡M) and multipoint coordination ability. Metal-metal(M−M) and metal–ligand (M−N) fuzzy bond orders were calculated by DFT at the PBE/LanL2DZ level, which suggests M8 N60 is stable and a high detonation heat compound. Moreover, the stability of spin state of transition metals can be changed with the spin multiplet because of spin orbitals. Thus, M8 N60 may be a class of new high-energy primary explosive and spintronic material because of high electronic polarizability, which can realize information storage dependent on electron spins.