Molecular Orbital Studies of Hydrogen Chemisorption at Anion Vacancy Sites of LiF Surfaces

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概要

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• The possibility of hydrogen chemisorption onto anion vacancies on the (001)surface, (110) edge and (Ill) corner of Lit cluster is investigated with MBPCNDO MO. The clusters with an anion vacancy capture an electron to be localizedat the vacancy and a singly occupied level (SOMO) of F-center character appearsin the band gap. An approaching hydrogen atom can be bound tightly as sn Hsubstitute at each charged vacant site. The strong binding is caused by the overlapbetween H Is orbital z.(H) and SUMO and adsorption energy depends on thenumber of cations nearest to the vacancy.

• 社団法人日本物理学会の論文
• 1983-06-15

著者

• MATSUMURA Keiko

  Department of Science Education, Nara University of Education

• Matsumura Keiko

  Department Of Physics Nara University Of Education

• Matsumura Keiko

  Department of Physics,Nara University of Education

関連論文

• Characteristic Vibration Patterns of the Self-Beating Mercury Heart
• Molecular Orbital Studies of Hydrogen Chemisorption at Anion Vacancy Sites of LiF Surfaces
• Calculation of Exoelectron Glow Curves
• Molecular Parametrized CNDO Method for Hydrogen Adsorption on LiF Surfaces Compared with ab initio Approach

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