Structures and electronic properties of silicene clusters: a promising material for FET and hydrogen storage
文献信息
Deepthi Jose, Ayan Datta
Structures and electronic properties of clusters of an all-Si analogue of graphene, silicene, have been studied through quantum chemical calculations. The structures of the six-membered rings show interesting chair like puckering, which for large sheet-like clusters form ordered ripples. Binding energies, HOMO–LUMO gaps and polarizabilities for the silicene clusters show interesting monotonic trends analogous to polyacenes. Stacking of two silicene layers leads to the formation of closed 3D clusters with high symmetry and strong Si–Si bonds. The heat of hydrogenation of silicene to form silicanes is overwhelmingly exothermic and leads to the opening up of the HOMO–LUMO gaps. Thus, analogous to graphanes, silicanes are predicted to be interesting materials for hydrogen storage and for their band engineering properties.
期刊推荐

Journal of Heterocyclic Chemistry

Kinetics and Catalysis

Science

Journal of Organometallic Chemistry

Journal of Medicinal Chemistry

Nature

European Journal of Wood and Wood Products

Israel Journal of Chemistry

Proceedings of the National Academy of Sciences of the United States of America

Journal of Catalysis
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Physical Chemistry Chemical Physics

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.




