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Density functional theory study of adsorption and dissociation of and on : Initial stage of atomic layer deposition of on SiGe surface
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10.1063/1.1899253
/content/aip/journal/apl/86/14/10.1063/1.1899253
http://aip.metastore.ingenta.com/content/aip/journal/apl/86/14/10.1063/1.1899253

Figures

Image of FIG. 1.
FIG. 1.

Two surface cluster models used in the calculation: (a) Si–Ge heterodimer and (b) Ge–Ge homodimer. The large white, small white, and black atoms represent Si, H, and Ge atoms, respectively. The geometries are optimized at .

Image of FIG. 2.
FIG. 2.

Reaction pathway of adsorption and dissociation on Si–Ge dimer of surface at .

Image of FIG. 3.
FIG. 3.

Reaction pathway and optimized structures of adsorption and dissociation on Ge–Ge dimer of surface at .

Tables

Generic image for table
Table I.

Relative energies (in unit eV) of optimized geometries at along the PES of the four reactions. The energies in parentheses are calculated at level of theory.

Generic image for table
Table II.

Some representative bond lengths (Å) of the critical points along the reaction pathway for dissociative adsorption of water on Si–Ge heterodimer (R1) and Ge–Ge homodimer (R2). The geometries are optimized at level.

Generic image for table
Table III.

Representative bond lengths (Å) of the critical points along the reaction pathway for dissociative adsorption of hafnium tetrachloride on Si–Ge heterodimer (R3) and Ge–Ge homodimer (R4). The geometries are optimized at level of theory.

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/content/aip/journal/apl/86/14/10.1063/1.1899253
2005-03-30
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory study of adsorption and dissociation of HfCl4 and H2O on Ge∕Si(100)-(2×1): Initial stage of atomic layer deposition of HfO2 on SiGe surface
http://aip.metastore.ingenta.com/content/aip/journal/apl/86/14/10.1063/1.1899253
10.1063/1.1899253
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