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

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3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1560-1565
Number of pages6
JournalDiamond and Related Materials
Volume11
Issue number8
DOIs
Publication statusPublished - 2002 Jul 1

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Diamond
Hydrogen
Diamonds
hydrogen atoms
diamonds
Adsorption
Atoms
Diamond films
adsorption
atoms
Thin films
tendencies
thin films
energy
Film growth
Chemical vapor deposition
vapor deposition
vapor phases
Gases
guy wires

Keywords

  • Chemical vapor deposition
  • Diamond films
  • Etching
  • Modeling

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Chemistry(all)
  • Mechanical Engineering
  • Materials Chemistry
  • Electrical and Electronic Engineering

Cite this

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title = "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",
abstract = "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.",
keywords = "Chemical vapor deposition, Diamond films, Etching, Modeling",
author = "Lu, {Hsiu feng} and Sun, {Ying chieh}",
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T1 - 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

AU - Lu, Hsiu feng

AU - Sun, Ying chieh

PY - 2002/7/1

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N2 - 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.

AB - 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.

KW - Chemical vapor deposition

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