Molecular dynamics for Ti-Ni dimer adsorbed on pristine and defective graphene

Autor:	J S Arellano, Harum Hueman Cruz Guerrero
Rok vydání:	2021
Předmět:	History chemistry.chemical_compound Crystallography Molecular dynamics Adsorption Materials science chemistry Dimer Defective graphene Computer Science Applications Education
Zdroj:	Journal of Physics: Conference Series. 1723:012033
ISSN:	1742-6596 1742-6588
DOI:	10.1088/1742-6596/1723/1/012033
Popis:	Motivated by the oxidation and corrosion processes of the nitinol alloy that has been used in biological applications, we show initial first principles calculations for the interaction of the Ti-Ni dimer, the simplest nitinol alloy, with a graphene layer, (gl). We have selected the graphene layer for the interaction, because our results can be compared with similar results for the interaction of many substances with a graphitic system as the gl. The results of several relaxations of the system Ti-Ni-gl shows that the dimer has been adsorbed to the gl. Temperatures of 300, 800, 1100 and 1300 K are not enough to desorb the dimer from the gl, these results are obtained from the molecular dynamics for those temperatures. The metallic character of the system is obtained from the density of states and projected density of states. Similar results are obtained for the interaction of the dimer when there are one or two carbon vacancies on the gl.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6b0ce66e9d9ddd07d11a0e633f295209 https://doi.org/10.1088/1742-6596/1723/1/012033 Zobrazit plný text záznamu