Structural and electronic properties of bulk and low-index surfaces of zincblende PtC

Date

2017-03-29

Author

Sensoy, Mehmet Gokhan
Toffoli, Daniele
Toffoli, Hande

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Transition metal carbides have been extensively used in diverse applications over the past decade. Their versatility is in part thanks to their unique bonding, which displays a mixture of ionic, metallic and covalent character. While the bulk structure of zincblende (ZB) PtC has been investigated several times, a detailed understanding of the electronic and structural properties of its low-index surfaces is lacking. In this work, we present an ab initio investigation of the properties of five crystallographic ZB PtC surfaces (Pt/C-terminated PtC(100), PtC(110) and Pt/C-terminated PtC(111)). Upon geometry optimization, both polar and nonpolar surfaces undergo a mild interlayer relaxation, without extensive reconstructions. Calculated vacancy formation energies indicate facile C removal on the (111) surface while Pt-vacancy formation is endothermic. Finally, atomic O adsorption energies on all surfaces reveal a high affinity of the C-terminated surfaces towards this species.

Subject Keywords

General Materials Science, Condensed Matter Physics

URI

https://hdl.handle.net/11511/48993

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER

DOI

https://doi.org/10.1088/1361-648x/aa57e3

Collections

Department of Physics, Article

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Citation Formats

M. G. Sensoy, D. Toffoli, and H. Toffoli, “Structural and electronic properties of bulk and low-index surfaces of zincblende PtC,” JOURNAL OF PHYSICS-CONDENSED MATTER, pp. 0–0, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48993.