Title: Absent Diamond-to-<i>β</i>-<i>Sn</i>Phase Transition for Carbon: Quantum Chemical Topology Approach
Abstract: ChemistrySelectVolume 2, Issue 25 p. 7659-7669 Full Paper Absent Diamond-to-β-Sn Phase Transition for Carbon: Quantum Chemical Topology Approach Olga Matthies, Corresponding Author Olga Matthies [email protected] orcid.org/0000-0001-9013-0439 Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, GermanySearch for more papers by this authorProf. Yuri Grin, Prof. Yuri Grin Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, GermanySearch for more papers by this authorDr. Miroslav Kohout, Corresponding Author Dr. Miroslav Kohout [email protected] Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, GermanySearch for more papers by this author Olga Matthies, Corresponding Author Olga Matthies [email protected] orcid.org/0000-0001-9013-0439 Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, GermanySearch for more papers by this authorProf. Yuri Grin, Prof. Yuri Grin Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, GermanySearch for more papers by this authorDr. Miroslav Kohout, Corresponding Author Dr. Miroslav Kohout [email protected] Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, GermanySearch for more papers by this author First published: 04 September 2017 https://doi.org/10.1002/slct.201700828Citations: 3Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat Graphical Abstract Local bonding descriptors of structural stability were proposed in order to understand, why the diamond-to-β-Sn phase transition is observed under pressure for Si, Ge and Sn, but is absent for carbon. The descriptors indicate bond weakening during the transition, which must be compensated by the formation of new bonds. For carbon the primary bonds break before the new bonds can be formed (see picture), which makes the β-Sn-type structure unstable. Abstract Several quantum chemical topology indicators (bond paths, electron density values at bond critical points, delocalization indices, interaction energies, electron localizability indicator) are used to describe the change in the bonding situation during the pressure-induced cd → β-Sn phase transition for the group IV elements C, Si, Ge and Sn. To understand the absence of the cd → β-Sn transition for carbon, we utilize the criteria of structural stability based on the electron density and electron localizability indicator. Conflict of interest The authors declare no conflict of interest. Citing Literature Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Filename Description slct201700828-sup-0001-misc_information.pdf960 KB Supplementary Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. Volume2, Issue25August 31, 2017Pages 7659-7669 RelatedInformation
Publication Year: 2017
Publication Date: 2017-08-31
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 5
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