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Quantum chemical study of the initial surface reactions of atomic layer deposition on the hydroxylated surface
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10.1063/1.2370425
/content/aip/journal/apl/89/16/10.1063/1.2370425
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/16/10.1063/1.2370425

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structure of the cluster representing surface. The red, brown, purple, and white atoms represent O, Ga, As, and H atoms, respectively.

Image of FIG. 2.
FIG. 2.

(Color online) Reaction pathway and optimized geometries for the reaction of gaseous on the surface. , HCl-PS1, and HCl-DS1, represent the chemisorbed state and transition state and the first HCl physisorbed state and HCl desorption state, respectively. The representative bonds are shown with dashed lines. The red, brown, purple, white, green, and turquoise atoms represent O, Ga, As, H, Cl, and Hf atoms, respectively.

Image of FIG. 3.
FIG. 3.

(Color online) Reaction pathway and optimized geometries for the reaction of on the surface. , , HCl-PS2, and HCl-DS2 represent the chemisorbed state and transition state and the second HCl physisorbed state and HCl desorption state, respectively. The representative bonds are shown with dashed lines. The red, brown, purple, white, green, and turquoise atoms represent O, Ga, As, H, Cl, and Hf atoms, respectively.

Tables

Generic image for table
Table I.

Representative bond lengths for the structures of , , and HCl–PS1 and reaction energies at for half-reaction. All bond lengths are shown in Å while energies are shown in kcal/mol.

Generic image for table
Table II.

Representative bond lengths for the structures of , , and HCl–PS2 and reaction energies at for half-reaction. All bond lengths are shown in Å while energies are shown in kcal/mol.

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/content/aip/journal/apl/89/16/10.1063/1.2370425
2006-10-18
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum chemical study of the initial surface reactions of HfO2 atomic layer deposition on the hydroxylated GaAs(001)-4×2 surface
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/16/10.1063/1.2370425
10.1063/1.2370425
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