@article{1fb9f1413c5247cb95ea2ea93991a80d,
title = "Potential energy of hydrogen atom motion on Pd(111) surface and in subsurface: A first principles calculation",
abstract = "We calculate the adiabatic potential energy for hydrogen atom motion on a Pd(111) surface and in a subsurface within the framework of the density functional theory in order to understand the diffusion mechanism of a hydrogen atom from the Pd(111) surface to the subsurface. According to the calculated adiabatic potential energy surface for the hydrogen atom motion up to the third atom layer, an effective diffusion path of the hydrogen atom into the Pd bulk starts from the fcc hollow site on the Pd(111) surface. Moreover, the diffusion path passes through the octahedral site between the first and the second Pd atom layers, the tetrahedral site beneath a Pd atom of the first layer or above the Pd atom of the third layer, and the octahedral site between the second and third layer.",
author = "Nobuki Ozawa and Roman, {Tanglaw A.} and Hiroshi Nakanishi and Hideaki Kasai and Arboleda, {Nelson B.} and Di{\~n}, {Wilson Agerico}",
note = "Funding Information: This work is partly supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), through their Special Coordination Funds for the 21st Century Center of Excellence (COE) program (G18) “Core Research and Advance Education Center for Materials Science and Nano-Engineering” and through their Grants-in-Aid for Scientific Research on Priority Areas (Developing Next Generation Quantum Simulators and Quantum-Based Design Techniques), by Japan Society for the Promotion of Science (JSPS) through their Grants-in-Aid for Scientific Research (A), 19206007, 2007, and by the New Energy and Industrial Technology Development Organization (NEDO), through their program on “Research and Development of Polymer Electrolyte Fuel Cell Systems.” Some of the calculations presented here were performed using the computer facilities of Cyber Media Center (Osaka University), the Institute of Solid State Physics (ISSP) Super Computer Center (University of Tokyo), the Yukawa Institute (Kyoto University), and the Japan Atomic Energy Research Institute (ITBL, JAERI).",
year = "2007",
doi = "10.1063/1.2749295",
language = "English",
volume = "101",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "12",
}