New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations

Asara, Gian Giacomo, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ricart, Josep M., Rodriguez, Jose A., Illas, Francesc and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations. Journal of Physical Chemistry C 118 (33) , pp. 19224-19231. 10.1021/jp505847g

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Abstract

Periodic density functional theory (DFT) calculations have been used to study the stability of five different C-terminations of the Mo2C(001) surface in the most stable orthorhombic (β) phase of this important material. The different terminations all have similar values of the work function or atomic charges, indicating a similar electronic structure, although the analysis of the cleavage energy suggests that the non polar C-terminated surfaces will be the extended terminations seen under thermodynamic equilibrium. Nevertheless, the calculated DFT cleavage energy values together with statistical arguments indicate that different C-terminated motifs are likely to coexist even at temperatures just below annealing conditions.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	ACS Publications
ISSN:	1932-7447
Last Modified:	28 Oct 2022 08:51
URI:	https://orca.cardiff.ac.uk/id/eprint/72401

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