Preference for a propellane motif in pure silicon nanosheets

Literature Information

Publication Date 2014-05-01
DOI 10.1039/C4CP01286K
Impact Factor 3.676
Authors

S. Marutheeswaran, Pattath D. Pancharatna, Musiri M. Balakrishnarajan


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Abstract

Free standing silicene nanosheets remain elusive presumably due to the instability associated with sp2 hybridized silicon atoms. Here we show that silicon prefers nanosheets based on the non-classical Si5 unit with a [1.1.1]-propellane motif that has two inverted tetrahedral atoms bridged by three tetrahedral atoms. DFT calculations show that nanosheets constructed exclusively from propellane building blocks are consistently more stable than those with sp2 silicon atoms or their hybrids. These nanosheets also exhibit a narrow but definite band gap, unlike those reported earlier.

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Contents list

Front/Back Matter

DOI: 10.1039/C6AN90062C

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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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