Ab Initio Cluster Study of the Interaction of Hydrogen with the GaAs(100) Surface
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概要
- 論文の詳細を見る
The GaAs(100) surface is modeled, using a cluster to study the interaction with hydrogen. On the basis of ab initio theory including electron correlations, the most stable structures for the As-terminated surface with adsorbed hydrogen atoms are established. The optimized structure of the modeled cluster without the adsorbate is also obtained. From the computational results of total energy, the activation energy of the dissociation of the hydrogen molecule on the surface was estimated. The cluster with adsorbed hydrogen atoms is more stable than that without hydrogen, although the approach of the hydrogen molecule toward the surface causes an increase in the total energy.
- 社団法人応用物理学会の論文
- 1992-05-15
著者
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Namba S
Inst. Physical And Chemical Research Wako
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AOYAGI Yoshinobu
Quantum Materials Research Laboratory, Frontier Research Program, Riken
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NAMBA Susumu
Quantum Materials Research Laboratory, Frontier Research Program, Riken
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Aoyagi Y
Interdisciplinary Graduate School Of Science & Engineering Tokyo Institute Of Technology
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Aoyagi Y
Inst. Physics And Chemical Res. (riken) Wako Jpn
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Namba S
Japan Atomic Energy Res. Inst. Kyoto Jpn
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Namba S
Osaka Univ. Osaka
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Aoyagi Y
Riren (the Institute Of Physical And Chemical Research)
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Aoyagi Yoshinobu
Nanoelectronic Materials Laboratory Frontier Research Program Riken
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Nonoyama Shinji
Quantum Material Research Laboratory Frontier Research Program The Institute Of Physical And Chemica
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Namba Susumu
Research Center For Extreme Materials And Department Of Electrical Engineering Osaka University
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Namba Susumu
Frontier Research Program Riken
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Namba S
Riken The Institute Of Physical And Chemical Research
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Namba S
Faculty Of Engineering Osaka University
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