Silicon doped boron clusters: how to make stable ribbons?

Literature Information

Publication Date 2017-05-19
DOI 10.1039/C7CP01740E
Impact Factor 3.676
Authors

Long Van Duong


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Abstract

A doping of small boron clusters with silicon atoms leads to the formation of stable boron nanoribbon structures. We present an analysis on the geometric and electronic structure, using MOs and electron localization function (ELF) maps, of boron ribbons represented by the dianions B10Si22− and B12Si22−. The effect of Si dopants and the origin of the underlying electron count [⋯π2(n+1)σ2n] are analyzed. Interaction between both systems of delocalized π and σ electrons creating alternant B–B bonds along the perimeter of a ribbon induces its high thermodynamic stability. The enhanced stability is related to the self-locked phenomenon.

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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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