Deductive molecular mechanics of four-coordinated carbon allotropes

Deductive molecular mechanics is applied to study the relative stability and mechanical properties of carbon allotropes containing isolated σ-bonds. Our approach demonstrates numerical accuracy comparable to that of density-functional theory, but achieved with dramatically lower computational costs....

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2019-08, Vol.21 (33), p.18138-18148
Main Authors: Popov, Ilya V, Slavin, Victor V, Tchougréeff, Andrei L, Dronskowski, Richard
Format: Article
Language:English
Subjects:
Allotropy
Carbon
Density functional theory
Electronic structure
Mechanical properties
Mechanics (physics)
Organic chemistry
Stability
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Summary:Deductive molecular mechanics is applied to study the relative stability and mechanical properties of carbon allotropes containing isolated σ-bonds. Our approach demonstrates numerical accuracy comparable to that of density-functional theory, but achieved with dramatically lower computational costs. We also show how the relative stability of carbon allotropes may be explained from a chemical perspective using the concept of strain of bonds (or rings) in close analogy to theoretical organic chemistry. Besides that, the role of nonbonding electrostatic interactions as the key factor causing the differences in mechanical properties (in particular, hardness) of the allotropes is emphasized and discussed. The ADAMAS program developed on the basis of this study fairly reproduces spatial and electronic structure as well as mechanical properties of carbon allotropes. We propose a semi-quantitative quantum-chemical model ranging the energies of four-coordinated carbon allotropes on the energy scale and providing efficient and precise estimates of their structure and elastic properties (hardness).
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp03504d