The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

Literature Information

Publication Date 2018-08-24
DOI 10.1039/C8CP03737J
Impact Factor 3.676
Authors

Long Van Duong, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni


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Abstract

The geometries of non-tetrahedral and ultrastable silicon and germanium nanocrystals X18H12 and X19H12 (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 Ge30H12, composed of six parallel, planar hexagons using DFT calculations. Insertion of Ge atoms at the center of three inner hexagons of Ge30H12 leads to a Ge33H12 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, Iring, ING, MCI, and INB, as well as the electron localization function (ELF) were calculated to evaluate the electron delocalization and the aromaticity of the Ge tubes considered.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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