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

Sensoy M. G. , Toffoli D. , TOFFOLİ H.

JOURNAL OF PHYSICS-CONDENSED MATTER, cilt.29, 2017 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 29 Konu: 12
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1088/1361-648x/aa57e3


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.