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Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon
Author(s) -
Yoshida Daisuke,
Raebiger Hannes,
Shudo Kenichi,
Ohno Koichi
Publication year - 2018
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201713108
Subject(s) - silicon , core electron , carbon fibers , core (optical fiber) , electron , network topology , ionization , chemical physics , chemistry , topology (electrical circuits) , steric effects , materials science , atomic physics , computational chemistry , nanotechnology , physics , organic chemistry , computer science , mathematics , quantum mechanics , composite material , combinatorics , ion , composite number , operating system
The similarities and differences between carbon and silicon have attracted the curiosity of chemists for centuries. Similarities and analogies can be found in their saturated compounds, but carbon exhibits a cornucopia of unsaturated compounds that silicon (and most other elements) cannot replicate. While this qualitative difference is empirically well known, quantum chemistry has previously only described quantitative differences related to orbital overlap, steric effects, or orbital energies. We study C 2 and Si 2 and their hydrides X 2 H 2 n (X=C, Si; n =1, 2, 3) by first‐principles quantum chemical calculation, and find a qualitative difference in the topologies of the core electrons: carbon has the propensity to alter its core electron topology when forming unsaturated compounds, and silicon has not. We draw a connection between the core electron topologies and ionization energies, and identify other elements we expect to have similarly flexible core topologies as carbon.