New Concerted Mechanism of the Cl-Removal Reaction Induced by H_2 in Chloride Atomic Layer Epitaxy

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概要

• 論文の詳細を見る

• A new concerted mechanism is proposed to explain the Cl removal from the adsorbed GaCl on the outermost As surface, by the ab initio configuration interaction (Cl) calculations on the simple model system of H_2GaCl+H_2. The proposed reaction scheme is written as >GaCl+H_2→>GaH+HCl which occurs through the single-site collision of H_2 with the adsorbed GaCl on the surface. Concerted electron delocalizations induced by H_2 is the driving force to proceed the reaction. The present calculation predicts that the reaction is endothermic with an energy of 29 kcal/mol and has a four-centered transition state. The estimated activation energy is 83 kcal/mol, which will be reduced by improving the present cluster model.

• 社団法人応用物理学会の論文
• 1993-02-01

著者

• Mochizuki Yuji

  Fundamental Research Laboratories Nec Corporation

• Takada Toshikazu

  Fundamental Research Laboratories Nec Corporation

• Usui Akira

  Quantum Wave Project Erato Reseach Development Corporation Of Japan (jrdc)

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• Recent Development of Multireference Density Functional Theory
• New Concerted Mechanism of the Cl-Removal Reaction Induced by H_2 in Chloride Atomic Layer Epitaxy

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