Author
Ronan McGrath
Other affiliations: Bell Labs, Fritz Haber Institute of the Max Planck Society, Trinity College, Dublin
Bio: Ronan McGrath is an academic researcher from University of Liverpool. The author has contributed to research in topics: Quasicrystal & Scanning tunneling microscope. The author has an hindex of 31, co-authored 148 publications receiving 3486 citations. Previous affiliations of Ronan McGrath include Bell Labs & Fritz Haber Institute of the Max Planck Society.
Papers published on a yearly basis
Papers
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TL;DR: In this article, the structure of the polar surfaces of ZnO was studied using ab initio calculations and surface x-ray diffraction and the experimental and theoretical relaxations were in good agreement.
Abstract: The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical relaxations are in good agreement. The polar surfaces are shown to be very stable; the cleavage energy for the (0001)-Zn and (0001;)-O surfaces is 4.0 J/m(2) comparable to 2.32 J/m(2) for the most stable nonpolar (1010) surface. The surfaces are stabilized by an electronic mechanism involving the transfer of 0.17 electrons between them. This leads to 2D metallic surface states, which has implications for the use of the material in gas sensing and catalytic applications.
396 citations
TL;DR: In this article, surface x-ray diffraction has been used to determine the structural relaxations of the titanium planes, and the results of three independent calculations of the energy minimization structure were compared with the positions of the predicted positions of titanium atoms predicted by Ramamoorthy et al.
Abstract: Surface x-ray diffraction has been used to determine the structural relaxations of ${\mathrm{TiO}}_{2}(110)\ensuremath{-}(1\ifmmode\times\else\texttimes\fi{}1)$. The magnitudes range from 0 to 0.27 \AA{}, leading to rumpling of the titanium planes. The data are compared to the results of three independent calculations of the energy minimized structure. Excellent agreement is achieved with the positions of titanium atoms predicted by Ramamoorthy et al. [Phys. Rev. B 49, 16 721 (1994)].
277 citations
TL;DR: A review of recent studies of adsorption and coadsorption using specifically structural techniques can be found in this paper, with the intention of highlighting recent developments, providing a useful reference base to the community, and drawing attention to some unifying concepts.
273 citations
TL;DR: In this paper, the first dynamical low-energy electron diffraction study was performed to determine the geometry of a C60 monolayer, Agð111Þ-ð2 ffiffiffi p � 2 ffiffiffin p Þ30 � -C 60, and related density functional theory calculations.
Abstract: The geometry of adsorbed C60 influences its collective properties. We report the first dynamical lowenergy electron diffraction study to determine the geometry of a C60 monolayer, Agð111Þ-ð2 ffiffiffi p � 2 ffiffiffi p Þ30 � -C 60, and related density functional theory calculations. The stable monolayer has C60 molecules in vacancies that result from the displacement of surface atoms. C60 bonds with hexagons down, with their mirror planes parallel to that of the substrate. The results indicate that vacancy structures are the rule rather than the exception for C60 monolayers on close-packed metal surfaces.
100 citations
TL;DR: In this paper, the authors review the current situation in the understanding of alkali adsorption on metal surfaces, with particular emphasis on recent structural discoveries, and discuss whether calculations based on density-functional theory constitute such a paradigm.
Abstract: This paper reviews the current situation in the understanding of alkali adsorption on metal surfaces, with particular emphasis on recent structural discoveries. We start by describing the classical 'Langmuir-Gurney' model for alkali adsorption and the challenges to it which arose in the mid 1980s. We then describe the results of structural studies from the early 1990s which provide a whole new set of phenomena to be explicable within the framework of a new paradigm, and discuss whether calculations based on density-functional theory constitute such a paradigm.
95 citations
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TL;DR: Titanium dioxide is the most investigated single-crystalline system in the surface science of metal oxides, and the literature on rutile (1.1) and anatase surfaces is reviewed in this paper.
7,056 citations
TL;DR: In this paper, a review of various nanostructures of ZnO grown by the solid-vapour phase technique and their corresponding growth mechanisms is presented. And the application of nanobelts as nanosensors, nanocantilevers, field effect transistors and nanoresonators is demonstrated.
Abstract: Zinc oxide is a unique material that exhibits semiconducting and piezoelectric dual properties. Using a solid–vapour phase thermal sublimation technique, nanocombs, nanorings, nanohelixes/nanosprings, nanobelts, nanowires and nanocages of ZnO have been synthesized under specific growth conditions. These unique nanostructures unambiguously demonstrate that ZnO probably has the richest family of nanostructures among all materials, both in structures and in properties. The nanostructures could have novel applications in optoelectronics, sensors, transducers and biomedical sciences. This article reviews the various nanostructures of ZnO grown by the solid–vapour phase technique and their corresponding growth mechanisms. The application of ZnO nanobelts as nanosensors, nanocantilevers, field effect transistors and nanoresonators is demonstrated.
3,361 citations
TL;DR: A review of the fundamental interactions of water with solid surfaces can be found in this paper, where the authors assimilated the results of the TM review with those covered by the authors to provide a current picture of water interactions on solid surfaces, such as how water adsorbs, what are the chemical and electrostatic forces that constitute the adsorbed layer, how is water thermally or non-thermally activated and how do coadsorbates influence these properties of water.
2,022 citations
1,925 citations
TL;DR: Pillai and Catchpole this article acknowledge the UNSW Faculty of Engineering Research Scholarship and the support of an Australian Research Council fellowship, which they used to support their work in this article.
Abstract: S. Pillai would like to acknowledge the UNSW Faculty
of Engineering Research Scholarship. K.R. Catchpole
acknowledges the support of an Australian Research Council fellowship.
1,872 citations