Theory of hydrogen extraction from hydrogenated diamond surfaces

Chisato Kanai, Kazuyuki Watanabe, Yuji Takakuwa

Research output: Contribution to journalConference articlepeer-review

10 Citations (Scopus)

Abstract

We have calculated the potential energy curves and reaction pathways for extracting a hydrogen atom from dihydride and monohydride diamond C(100) surfaces under H beam irradiation, by the ab initio pseudopotential method. It was found that hydrogen adsorbed on the dihydride C(100) surface can be extracted by irradiating hydrogen with zero activation energy, and that hydrogen on the monohydride C(100) surface can be extracted by irradiating hydrogen with an activation energy of 0.20 eV and a kinetic energy of 0.22 eV. The value of the kinetic energy is consistent with the experimental conditions. An important finding is that the activation energy of 0.20 eV obtained with the aid of H beam irradiation is quite low compared with the H2 associative desorption energy of 4.94 eV obtained in a previous study. The growth rate (GR) enhancement due to H beam irradiation observed in an experiment is thus successfully described using ab initio calculations.

Original languageEnglish
Pages (from-to)599-602
Number of pages4
JournalApplied Surface Science
Volume159
DOIs
Publication statusPublished - 2000 Jun
Event3rd International Symposium on the Control of Semiconductor Interfaces (ISCSI-3) - Karuizawa, Jpn
Duration: 1999 Oct 251999 Oct 29

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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