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A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane
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10.1063/1.4803479
/content/aip/journal/jcp/138/18/10.1063/1.4803479
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803479

Figures

Image of FIG. 1.
FIG. 1.

Optimized crystal structure of solid nitromethane using GGA+G06 at 0 GPa. Here d (i = 1-6) are the different O–H bonds.

Image of FIG. 2.
FIG. 2.

(a) Pressure dependence of lattice parameters a, b, and c. (b) Comparison of the pressure dependence of the crystal volume of solid nitromethane up to 30 GPa as calculated within LDA, PBE, and PBE-G06, compared to experiments (Exp. 1: Ref. , Exp. 2: Ref. , Exp. 3: Ref. ).

Image of FIG. 3.
FIG. 3.

Bond lengths and bond angles of solid nitromethane up to 30 GPa as calculated within LDA, PBE, and PBE-G06.

Image of FIG. 4.
FIG. 4.

Oxygen–hydrogen bond lengths of solid nitromethane up to 30 GPa as calculated within LDA, PBE, and PBE-G06.

Image of FIG. 5.
FIG. 5.

Snap shots of solid nitromethane unit cells using PBE+G06 at 0 GPa, 10 GPa, and 12 GPa. The circles show the orientation of C–N–O bond angle with pressure.

Image of FIG. 6.
FIG. 6.

Pressure evolution of internal vibrational frequencies of solid nitromethane up to 30 GPa using PBE-G06 at Gamma point.

Image of FIG. 7.
FIG. 7.

Calculated L1-L3 (a), L4-L6 (b), external vibrational frequencies of solid nitromethane at Gamma point up to 30 GPa (step size of 5 GPa) within PBE-G06, and (c) the L6 mode frequencies from 8 GPa to 12 GPa with a step size of 1 GPa.

Image of FIG. 8.
FIG. 8.

Band structure of solid nitromethane within GGA (black lines) and GW approximation (red circles) at experimental lattice vectors.

Image of FIG. 9.
FIG. 9.

Optical properties (a) dispersive part of the dielectric function, (b) absorptive part of the dielectric function, (c) refractive index, and (d) absorption of solid nitromethane as calculated at theoretical equilibrium with a scissor shift of 4.6 eV.

Tables

Generic image for table
Table I.

The calculated ground state properties of solid nitromethane at zero pressure. a, b, and c are the lattice parameters, the volume of the orthorhombic unit cell (in parenthesis: relative deviations from experiments (Ref. )).

Generic image for table
Table II.

Single crystal elastic constants (C, in GPa) of solid nitromethane. All quantities are calculated at the respective theoretical equilibrium volume obtained with the GGA-G06 functional.

Generic image for table
Table III.

Vibrational frequencies (in cm) of the internal modes of solid nitromethane. All quantities are calculated at the respective theoretical equilibrium volume using the GGA+G06 functional. Here A(R), B(R+IR), B(R+IR), and B(R+IR) are irreducible representations of space group P222.

Generic image for table
Table IV.

Vibrational frequencies (in cm) of the external modes of solid nitromethane. All quantities are calculated at the respective theoretical equilibrium volume using the GGA+G06 functional. Here A(R), B(R+IR), B(R+IR), and B(R+IR) are irreducible representations of space group P222.

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/content/aip/journal/jcp/138/18/10.1063/1.4803479
2013-05-09
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803479
10.1063/1.4803479
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