title: Bonding pathways of high-pressure chemical transformations.
abstract: A three-stage bonding pathway towards high-pressure chemical transformations from molecular precursors or intermediate states has been identified by first-principles simulations. With the evolution of principal stress tensor components in the response of chemical bonding to compressive loading, the three stages can be defined as the van der Waals bonding destruction, a bond breaking and forming reaction, and equilibrium of new bonds. The three-stage bonding pathway leads to the establishment of a fundamental principle of chemical bonding under compression. It reveals that during high-pressure chemical transformation, electrons moving away from functional groups follow anti-addition, collision-free paths to form new bonds in counteracting the local stress confinement. In applying this principle, a large number of molecular precursors were identified for high-pressure chemical transformations, resulting in new materials.
authors: Defence Research and Development Canada-Suffield, PO Box 4000 Stn Main, Medicine Hat, AB, T1A 8K6, Canada. anguang.hu@drdc-rddc.gc.ca
authors: Anguang
authors: A
authors: Hu
authors: Fan
authors: F
authors: Zhang