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 language | English |
|---|---|
| Pages (from-to) | 1560-1565 |
| Number of pages | 6 |
| Journal | Diamond and Related Materials |
| Volume | 11 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 2002 Jul 1 |
Fingerprint
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
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. / Lu, Hsiu feng; Sun, Ying chieh.
In: Diamond and Related Materials, Vol. 11, No. 8, 01.07.2002, p. 1560-1565.Research output: Contribution to journal › Article
}
TY - JOUR
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
Y1 - 2002/7/1
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
KW - Diamond films
KW - Etching
KW - Modeling
UR - http://www.scopus.com/inward/record.url?scp=0036646833&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036646833&partnerID=8YFLogxK
U2 - 10.1016/S0925-9635(02)00100-0
DO - 10.1016/S0925-9635(02)00100-0
M3 - Article
AN - SCOPUS:0036646833
VL - 11
SP - 1560
EP - 1565
JO - Diamond and Related Materials
JF - Diamond and Related Materials
SN - 0925-9635
IS - 8
ER -