Calculated energies of adsorption of non-hydrocarbon species on diamond H/C(1 1 1) surface and the abstraction energies of these species abstracted by hydrogen atoms using ab initio calculation

Hsiu feng Lu, Ying chieh Sun*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

3 引文 斯高帕斯(Scopus)

摘要

The energetics of adsorption of non-hydrocarbon radical species on H/C(1 1 1) diamond surface and the abstraction energies of these species abstracted by hydrogen atoms, which are in excess in gas phase in the diamond thin film growth using the chemical vapor deposition (CVD) method, were examined using ab initio calculation method. Based on the calculated results for the examined species, which include H, F, OH, NH2, Cl, CHmXn (X = F or Cl) radicals, the tendency of incorporation of F, O, N, H and Cl atoms in the diamond thin film is discussed. The high adsorption energy and the high abstraction energy abstracted by excess gas-phase H atoms for F radicals suggest that F atom has the highest tendency to stay in the diamond thin film among the examined non-carbon atoms. In contrast, the comparable adsorption energy of Cl atom with other examined radicals except F radical, and its low abstraction energy, indicate that CI atom possesses the least tendency to be incorporated in the diamond thin film. For O, N and H atoms, their calculated abstraction energy values suggest that the overall order of tendency of incorporation in diamond thin film is F>O>N>H>Cl. In addition, the energetically comparable adsorption energy for the CH2Cl radical, compared with the other examined CHmXn species, and the low abstraction energy of CI atom support that CH2Cl is a good growth species in diamond CVD thin film growth.

原文英語
頁(從 - 到)1560-1565
頁數6
期刊Diamond and Related Materials
11
發行號8
DOIs
出版狀態已發佈 - 2002 七月

ASJC Scopus subject areas

  • 電子、光磁材料
  • 化學 (全部)
  • 機械工業
  • 材料化學
  • 電氣與電子工程

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