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Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111)
Author(s) -
Ishimoto Takayoshi,
Kai Hiroyuki
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25452
Subject(s) - electronic structure , plane wave , adsorption , surface (topology) , range (aeronautics) , hydrogen atom , hydrogen , atom (system on chip) , field (mathematics) , plane (geometry) , chemistry , cluster (spacecraft) , energy (signal processing) , atomic physics , molecular physics , materials science , computational chemistry , physics , computer science , quantum mechanics , mathematics , group (periodic table) , geometry , pure mathematics , programming language , composite material , embedded system
Abstract To achieve the necessary accuracy when calculating the electronic structures of materials, for example, for surface or bulk models, we propose a combined plane wave (PW) and localized orbital (LO) electronic structure calculation approach. A high level theory calculation based on the LO approach can be used to describe chemical reactions and other electronic processes using a cluster model. Conversely, the electronic structure of a surface or bulk model is best calculated using a PW approach. In this study, we analyzed the potential energy surface of a hydrogen atom adsorption on a Pd(111) surface using our proposed combined PW and LO approach. We clearly demonstrate that the combined PW and LO approach is both effective and necessary to determine local surface phenomena. We expect that the proposed approach will be effective for a broad range of applications in the material science field.