Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach
Impact
Scholar |
Other documents of the author: Osman, Hussien H .; Andres, Juan; Salvadó, Miguel A.; Recio, José Manuel
Metadata
Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONThis resource is restricted
http://dx.doi.org/10.1021/acs.jpcc.8b06947 |
Metadata
Title
Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure ApproachDate
2018-08Publisher
American Chemical SocietyBibliographic citation
OSMAN, Hussien H., et al. Chemical Bond Formation and Rupture Processes: An Application of DFT–Chemical Pressure Approach. The Journal of Physical Chemistry C, 2018, 122.37: 21216-21225.Type
info:eu-repo/semantics/bookPublisher version
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b06947Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
Very recently, we have analyzed the nature of chemical interactions in a wide variety of molecules and materials using the chemical pressure (CP) approach. We have shown how this newly developed formalism can be used ... [+]
Very recently, we have analyzed the nature of chemical interactions in a wide variety of molecules and materials using the chemical pressure (CP) approach. We have shown how this newly developed formalism can be used to identify and visualize different types of chemical bonds based on the attractive and repulsive forces between the constitutive atoms of molecules and materials. In this article, we illustrate the capability of the CP approach to clearly track the bond formation and rupture processes in crystalline solids. Using the indium phosphide crystal as a model system, the evolution of its chemical bonding network is investigated in two different phenomena: (i) along a pressure-induced phase transition mechanism and (ii) after electron beam irradiation of the unit cell. The CP maps show distinctive features related to the local atomic interactions in the crystal structure, providing insights into the chemical nature of any distorted/defective structure throughout these transformation processes. This is accomplished by searching for the appearance/disappearance of absolute minima of negative CP along bonding interatomic paths and of zero CP contour lines surrounding the metallic atoms. [-]
Investigation project
Spanish MINECO and FEDER programs (projects CTQ2015-67755-C2-2-R, CTQ2015-65207-P and MAT2015-71070-REDC) ; Generalitat Valenciana (Prometeo/2016/079) ; Universitat Jaume I (UJI-B2016-25)Rights
Copyright © 2018 American Chemical Society
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/restrictedAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/restrictedAccess
This item appears in the folowing collection(s)
- QFA_Articles [813]