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The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field development
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10.1063/1.1999628
/content/aip/journal/jcp/123/11/10.1063/1.1999628
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/11/10.1063/1.1999628

Figures

Image of FIG. 1.
FIG. 1.

B3LYP and data for dissociation of B–B bond in the cluster.

Image of FIG. 2.
FIG. 2.

B3LYP and data for angle distortion of H–B–H in the cluster.

Image of FIG. 3.
FIG. 3.

X3LYP (filled) and (opened) results on B–H (triangle) and N–H (square) bond energies in and clusters as a function of the out-of-plane angle. The inset displays the H–B–N angle in the cluster where red, blue, and white atoms mean boron, nitrogen, and hydrogen, respectively.

Image of FIG. 4.
FIG. 4.

Pathways for the chemical reaction ; (a) when two hydrogen atoms bond chemically with two adjacent B and N atoms of the borazine, and (b) when two hydrogen atoms are bonded with two B and N atoms opposite to each other, where the geometries are obtained from B3LYP DFT calculations. The bold and dot lines indicate the reaction pathways obtained from B3LYP and , respectively, where red, blue, and white atoms mean boron, nitrogen, and hydrogen, respectively.

Image of FIG. 5.
FIG. 5.

Equations of states for compression and tension of -BN and -BN crystals, calculated using the (a) PW91 and (b) methods.

Tables

Generic image for table
Table I.

Atom parameters (energies are in units of kcal/mol).

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Table II.

Coulomb and 1–3 bond order correction parameters

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Table III.

van der Waals and bond radius parameters.

Generic image for table
Table IV.

Bond energy parameters ( and are in units of kcal/mol).

Generic image for table
Table V.

Bond order parameters.

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Table VI.

Valence angle parameters.

Generic image for table
Table VII.

Torsion angle parameters (, , and are in units of kcal/mol).

Generic image for table
Table VIII.

Bond dissociation energies as well as bond distances and angles used for the optimized parameters for (the geometries are shown in Fig. 1). Energies are in units of kcal/mol.

Generic image for table
Table IX.

Lattice parameters for and crystals and phase stabilities for the relative to the , determined through calculations using DFT and .

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/content/aip/journal/jcp/123/11/10.1063/1.1999628
2005-09-19
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/11/10.1063/1.1999628
10.1063/1.1999628
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