Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials

Autor: Hocine Chorfi, Álvaro Lobato, Fahima Boudjada, Miguel A. Salvadó, Ruth Franco, Valentín G. Baonza, J. Manuel Recio

Publikováno v: Nanomaterials, Vol 9, Iss 10, p 1483 (2019)

Understanding the stability limit of crystalline materials under variable tensile stress conditions is of capital interest for technological applications. In this study, we present results from first-principles density functional theory calculations

Externí odkaz: https://doaj.org/article/cbdd8da4fd2b467984880ef6ff178abf

Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials

Autor: Miguel A. Salvadó, J. M. Recio, Hocine Chorfi, Ruth Franco, Álvaro Lobato, Fahima Boudjada, Valentín G. Baonza

Publikováno v: Nanomaterials
E-Prints Complutense. Archivo Institucional de la UCM
instname
Nanomaterials, Vol 9, Iss 10, p 1483 (2019)
RUO. Repositorio Institucional de la Universidad de Oviedo
E-Prints Complutense: Archivo Institucional de la UCM
Universidad Complutense de Madrid
Volume 9
Issue 10
Digital.CSIC. Repositorio Institucional del CSIC

Understanding the stability limit of crystalline materials under variable tensile stress conditions is of capital interest for technological applications. In this study, we present results from first-principles density functional theory calculations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8092664bab17260eb3da1d944e6d469
http://europepmc.org/articles/PMC6835623

Vibrational Spectra of Triiodomesitylen: Combination of DFT Calculations and Experimental Studies. Effects of the Environment

Autor: Fahima Boudjada, Ali Boudjada, Stewart F. Parker, Alain Moréac, Jean Meinnel, Abdou Boucekkine

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (44), pp.11124-11141. ⟨10.1021/jp802621w⟩
Journal of Physical Chemistry A, 2008, 112 (44), pp.11124-11141. ⟨10.1021/jp802621w⟩

International audience; A study of the internal vibrations of triiodomesitylene (TIM) is presented. It is known from X-rays diffraction at 293 K that the molecule has nearly D3h symmetry because of the large delocalization of the methyl protons. By u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33268c84e1f54de5cf16e09cd6c20ebd
https://hal.archives-ouvertes.fr/hal-00344708