First‐principles study of inter‐nitrogen interaction energy of Cu(100)‐  c (2 × 2)N surface | Zendy

Yoshimoto Yoshihide | Zendy; Tsuneyuki Shinji | Zendy

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First‐principles study of inter‐nitrogen interaction energy of Cu(100)‐ c (2 × 2)N surface

Author(s) -

Yoshimoto Yoshihide,

Tsuneyuki Shinji

Publication year - 2002

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.10419

Subject(s) - pseudopotential , nitrogen , chemistry , plane wave , surface (topology) , interaction energy , field (mathematics) , quantum , plane (geometry) , atomic physics , energy (signal processing) , metal , potential energy surface , computational chemistry , quantum mechanics , physics , molecule , mathematics , geometry , organic chemistry , pure mathematics

Effective interaction energy among nitrogen atoms on Cu(100)‐ c (2 × 2)N surface was obtained by a density functional plane‐wave pseudopotential calculation. For efficient calculation of metallic systems, a preconditioning method for the local potential in self‐consistent field iteration was proposed. Attractive interaction energy among nitrogen atoms consistent with a high‐temperature STM experiment was obtained. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

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