Au/TiO2(110) interfacial reconstruction stability from ab initio

Details Au/TiO2(110) interfacial reconstruction stability from ab initio Au/TiO2(110) interfacial reconstruction stability from ab initio

2011-08-10

arxiv.org/abs/1108.2072v1

J. Phys. Chem. C 115, 17799-17805 (2011)

Physics

Condensed Matter

Materials Science

20 pages, 11 figures

Scientific paper

10.1021/jp2017133

We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as observed in experiments. For each epitaxy, we consider several different interfaces: Au(111)//TiO2(110) and Au(100)//TiO2(110), with and without bridging oxygen, Au(111) on 1x2 added-row TiO2(110) reconstruction, and Au(111) on a proposed 1x2 TiO reconstruction. The density functional theory energy density method computes the energy changes on each of the atoms while forming the interface, and evaluates the work of adhesion to determine the equilibrium interfacial structure.

Affiliated with

Also associated with

No associations

Rating

Au/TiO2(110) interfacial reconstruction stability from ab initio does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Au/TiO2(110) interfacial reconstruction stability from ab initio, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Au/TiO2(110) interfacial reconstruction stability from ab initio will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-664385