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First principles study of two-dimensional early transition metal carbides

Published online by Cambridge University Press:  23 October 2012

Murat Kurtoglu ,
Michael Naguib ,
Yury Gogotsi  and
Michel W. Barsoum
Murat Kurtoglu
Affiliation:
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; and Gurallar ArtCraft Inc., Kutahya, Turkey
Michael Naguib
Affiliation:
Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104; and A.J. Drexel Nanotechnology Institute, Drexel University, Philadelphia, Pennsylvania 19104
Yury Gogotsi*
Affiliation:
Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104; and A.J. Drexel Nanotechnology Institute, Drexel University, Philadelphia, Pennsylvania 19104
Michel W. Barsoum
Affiliation:
Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104
*
Address all correspondence to Yury Gogotsi atgogotsi@drexel.edu
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Abstract

Recently, we reported on the facile synthesis of a number of two-dimensional early transition metal carbides and nitrides, derived from the MAX phases, that we labeled MXenes. Herein, we report on the electronic and elastic properties—investigated by first principles calculations utilizing the generalized gradient approximation within the density functional theory—of the following two-dimensional transition metal carbides: Ti2C, Ti3C2, Ti4C3, V2C, Cr2C, Zr2C, Hf2C, and Ta2C, Ta3C2, and Ta4C3. Similar to the MAX phases, the MXenes are found to be metallic and possess high elastic moduli when stretched along the basal planes.

Type
Research Letters
Information
MRS Communications , Volume 2 , Issue 4 , December 2012 , pp. 133 - 137
Copyright
Copyright © Materials Research Society 2012

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