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Structural analysis of dilute-nitride zinc blende cluster by a semiempirical quantum chemistry study
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10.1063/1.2748626
/content/aip/journal/jap/101/12/10.1063/1.2748626
http://aip.metastore.ingenta.com/content/aip/journal/jap/101/12/10.1063/1.2748626

Figures

Image of FIG. 1.
FIG. 1.

Geometric shell structure of a dilute-nitride zinc blende cluster with eight zinc blende lattice shells (525 atoms), while the ninth consists of 372 hydrogen atoms. van der Waals radii are used here to display the different atoms.

Image of FIG. 2.
FIG. 2.

Comparison between (Ga-As, In-As) and (Ga-N, In-N) bondings. The data here are obtained by subtracting the data of Table II from the data of Table I for the same In mole fraction and the same number of In atoms in shell 1.

Image of FIG. 3.
FIG. 3.

The energy difference for placing an interstitial N atom into the As-centered cluster by subtracting the data of Table III from the data of Table I for the same In mole fraction and the same number of In atoms in shell 1.

Image of FIG. 4.
FIG. 4.

Total energy difference as a function of the spatial distance between the two N atoms when (a) the two N atoms are both substitutional, (b) the two N atoms are both interstitial, and (c) one is substitutional and the other interstitial, with squares for zero In atom and stars for four In atoms in the first shell. “TS” denotes transition state and “barrier” between the reactant and the product in the context of a chemical reaction in quantum chemistry.

Image of FIG. 5.
FIG. 5.

Total energy difference as a function of the spatial distance between the two N atoms when one N atom is substitutional and the other interstitial. The In mole fraction of the cluster is .

Tables

Generic image for table
Table I.

Total energy of an cluster as a function of the number of In atoms in shell 1 and the In mole fraction . The central atom is an As atom and the energy unit is .

Generic image for table
Table II.

Same as Table I except that the central atom is a N atom.

Generic image for table
Table III.

Total energy of an cluster as a function of the number of In atoms in shell 1 and the In mole fraction . The central atom is an As atom. An interstitial N atom is located in the vicinity of the first shell. The energy unit is .

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/content/aip/journal/jap/101/12/10.1063/1.2748626
2007-06-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural analysis of dilute-nitride zinc blende InxGa1−xNyAs1−y cluster by a semiempirical quantum chemistry study
http://aip.metastore.ingenta.com/content/aip/journal/jap/101/12/10.1063/1.2748626
10.1063/1.2748626
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