The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12. Issue 36 (5th September 2018) - Duong, Long Van
Abstract : To explore the possibility of large cylindrical Ge clusters, we investigated the molecular and electronic structure of the germanium tube Ge30 H12, composed of six parallel, planar hexagons using DFT calculations, and Ge33 H12 generated from the insertion of Ge atoms at the center of three inner hexagons of Ge30 H12 . Abstract : The geometries of non-tetrahedral and ultrastable silicon and germanium nanocrystals X18 H12 and X19 H12 (X = Si, Ge) have recently been predicted for the development of cluster-based nanomaterials for energy and microengineering purposes. To further explore the possibility of larger Ge clusters, we investigated in this work the molecular and electronic structure of the germanium tube Ge30 H12, composed of six parallel, planar hexagons using DFT calculations. Insertion of Ge atoms at the center of three inner hexagons of Ge30 H12 leads to a Ge33 H12 tube, which is also an energy minimum structure. The electronic structure and molecular orbital shapes of these tubes can be predicted by the wavefunctions of a particle on a hollow cylinder model and a cylinder model. Different aromaticity indices including PDI, I ring, I NG, MCI, and I NB, as well as the electron localization function (ELF) were calculated to evaluate the electron delocalization and the aromaticity of the Ge tubes considered.