Chemi-Inspired Silicon Allotropes-Experimentally Accessible Si9 Cages as Proposed Building Block for 1D Polymers, 2D Sheets, Single-Walled Nanotubes, and Nanoparticles.

ABSTRACT: Numerous studies on silicon allotropes with three-dimensional networks or as materials of lower dimensionality have been carried out in the past. Herein, allotropes of silicon, which are based on structures of experimentally accessible [Si9]4- clusters known as stable anionic molecular species in neat solids and in solution, are predicted. Hypothetical oxidative coupling under the formation of covalent Si-Si bonds between the clusters leads to uncharged two-, one- and zero-dimensional silicon nanomaterials not suffering from dangling bonds. A large variety of structures are derived and investigated by quantum chemical calculations. Their relative energies are in the same range as experimentally known silicene, and some structures are even energetically more favorable than silicene. Signifi

SUBMITTER: Jantke LA 

PROVIDER: S-EPMC8838638 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature