Deductive molecular mechanics of carbon allotropes (Review Article)

verfasst von: I. V. Popov, A. L. Chugreev, R. Dronskowski
Abstract: The relative stability of diamond and graphite is readdressed from a new perspective of the deductive molecular mechanics. Unlike most theoretical studies done numerically, we use an ana-lytic model to get an insight into fundamental reasons for quasi-degeneracy of these allotropes with very different bonding pat-terns. We derive the relative energies of the allotropes and prove several general statements about the structure of materials. Our analysis yields a quasi-degenerate electronic ground state for graphite and diamond at 0 K. Numerical estimates based on it are in an astonishingly good agreement with experimental data and recent results of numeric modeling, although obtained with a drastically smaller numerical effort. An extension of the proposed treatment to the allotropes of silicon proves to be very successful as well. Following similar lines, we extended the proposed treat-ment to the four-coordinated allotropes of carbon and developed the software package Adamas which is capable to calculate ener-gies of allotropes and their elastic properties (elastic moduli). Similarly, to the case of diamond and graphene, some general statements could be proven within the deductive molecular me-chanics setting. Specifically, it is shown that among the four-coordinated allotropes the cubic diamond structure represents the true minimum. In the cases of allotropes that contain some C-C bonds stronger than those in diamond, the energy gain is compen-sated by the mandatory presence of weaker bonds in the same allotrope finally leading to the overall increase of the energy rela-tive to the diamond.
Organisationseinheit(en): Institut für Umformtechnik und Umformmaschinen
Typ: Rezension in Fachzeitschrift
Journal: Fizika Nizkikh Temperatur
Band: 46
Seiten: 781-798
Anzahl der Seiten: 18
ISSN: 0132-6414
Publikationsdatum: 07.2020
Publikationsstatus: Veröffentlicht
Peer-reviewed: Ja
ASJC Scopus Sachgebiete: Allgemeine Physik und Astronomie
: Details im Forschungsportal „Research@Leibniz University“

BibTeX

@article{ec4030b8115648b6963f70edb141dbfa,
title = "Deductive molecular mechanics of carbon allotropes (Review Article)",
abstract = "The relative stability of diamond and graphite is readdressed from a new perspective of the deductive molecular mechanics. Unlike most theoretical studies done numerically, we use an ana-lytic model to get an insight into fundamental reasons for quasi-degeneracy of these allotropes with very different bonding pat-terns. We derive the relative energies of the allotropes and prove several general statements about the structure of materials. Our analysis yields a quasi-degenerate electronic ground state for graphite and diamond at 0 K. Numerical estimates based on it are in an astonishingly good agreement with experimental data and recent results of numeric modeling, although obtained with a drastically smaller numerical effort. An extension of the proposed treatment to the allotropes of silicon proves to be very successful as well. Following similar lines, we extended the proposed treat-ment to the four-coordinated allotropes of carbon and developed the software package Adamas which is capable to calculate ener-gies of allotropes and their elastic properties (elastic moduli). Similarly, to the case of diamond and graphene, some general statements could be proven within the deductive molecular me-chanics setting. Specifically, it is shown that among the four-coordinated allotropes the cubic diamond structure represents the true minimum. In the cases of allotropes that contain some C-C bonds stronger than those in diamond, the energy gain is compen-sated by the mandatory presence of weaker bonds in the same allotrope finally leading to the overall increase of the energy rela-tive to the diamond.",
keywords = "Diamond, Graphene, Graphite, Hybrid orbitals, Lonsdaleite, Quantum chemical calculations",
author = "Popov, {I. V.} and Chugreev, {A. L.} and R. Dronskowski",
year = "2020",
month = jul,
language = "English",
volume = "46",
pages = "781--798",
journal = "Fizika Nizkikh Temperatur",
issn = "0132-6414",
publisher = "ILTPE-B. Verkin Institute for Low Temperature Physics and Engineering",
number = "7",
}