First principle calculations of solid nitrobenzene under high pressure

Wen Peng Wang; Fu Sheng Liu; Qi Jun Liu; Zheng Tang Liu

doi:10.1016/j.comptc.2015.10.014

First principle calculations of solid nitrobenzene under high pressure

Wen Peng Wang, Fu Sheng Liu, Qi Jun Liu, Zheng Tang Liu

School of Materials Sience and Engineering

Southwest Jiaotong University

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The dispersion corrected density functional theory (DFT-D) calculations were performed to study the structural and vibrational properties of solid nitrobenzene at ambient pressure. Assignments of the calculated vibrational modes were provided. Moreover, using the norm-conserving pseudopotential plus GGA-PBE function, the unit cell parameters, geometries and vibrational frequencies of nitrobenzene were examined under hydrostatic pressure from 0 to 10 GPa. The calculated pressure dependence of lattice parameters and volume were found to be close to the experimental results, but a distinct change in the bond lengths and bond angles was found around 7 GPa. According to the phonon calculations, the pressure-induced changes of the vibrational frequencies were also observed around 7 GPa. These calculated results all suggest a possible structural transformation in the crystalline nitrobenzene.

Original language	English
Pages (from-to)	98-103
Number of pages	6
Journal	Computational and Theoretical Chemistry
Volume	1075
DOIs	https://doi.org/10.1016/j.comptc.2015.10.014
State	Published - 1 Jan 2016

Keywords

DFT
High pressure
Nitrobenzene

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10.1016/j.comptc.2015.10.014

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title = "First principle calculations of solid nitrobenzene under high pressure",

abstract = "The dispersion corrected density functional theory (DFT-D) calculations were performed to study the structural and vibrational properties of solid nitrobenzene at ambient pressure. Assignments of the calculated vibrational modes were provided. Moreover, using the norm-conserving pseudopotential plus GGA-PBE function, the unit cell parameters, geometries and vibrational frequencies of nitrobenzene were examined under hydrostatic pressure from 0 to 10 GPa. The calculated pressure dependence of lattice parameters and volume were found to be close to the experimental results, but a distinct change in the bond lengths and bond angles was found around 7 GPa. According to the phonon calculations, the pressure-induced changes of the vibrational frequencies were also observed around 7 GPa. These calculated results all suggest a possible structural transformation in the crystalline nitrobenzene.",

keywords = "DFT, High pressure, Nitrobenzene",

author = "Wang, {Wen Peng} and Liu, {Fu Sheng} and Liu, {Qi Jun} and Liu, {Zheng Tang}",

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doi = "10.1016/j.comptc.2015.10.014",

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T1 - First principle calculations of solid nitrobenzene under high pressure

AU - Wang, Wen Peng

AU - Liu, Fu Sheng

AU - Liu, Qi Jun

AU - Liu, Zheng Tang

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Y1 - 2016/1/1

N2 - The dispersion corrected density functional theory (DFT-D) calculations were performed to study the structural and vibrational properties of solid nitrobenzene at ambient pressure. Assignments of the calculated vibrational modes were provided. Moreover, using the norm-conserving pseudopotential plus GGA-PBE function, the unit cell parameters, geometries and vibrational frequencies of nitrobenzene were examined under hydrostatic pressure from 0 to 10 GPa. The calculated pressure dependence of lattice parameters and volume were found to be close to the experimental results, but a distinct change in the bond lengths and bond angles was found around 7 GPa. According to the phonon calculations, the pressure-induced changes of the vibrational frequencies were also observed around 7 GPa. These calculated results all suggest a possible structural transformation in the crystalline nitrobenzene.

AB - The dispersion corrected density functional theory (DFT-D) calculations were performed to study the structural and vibrational properties of solid nitrobenzene at ambient pressure. Assignments of the calculated vibrational modes were provided. Moreover, using the norm-conserving pseudopotential plus GGA-PBE function, the unit cell parameters, geometries and vibrational frequencies of nitrobenzene were examined under hydrostatic pressure from 0 to 10 GPa. The calculated pressure dependence of lattice parameters and volume were found to be close to the experimental results, but a distinct change in the bond lengths and bond angles was found around 7 GPa. According to the phonon calculations, the pressure-induced changes of the vibrational frequencies were also observed around 7 GPa. These calculated results all suggest a possible structural transformation in the crystalline nitrobenzene.

KW - DFT

KW - High pressure

KW - Nitrobenzene

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U2 - 10.1016/j.comptc.2015.10.014

DO - 10.1016/j.comptc.2015.10.014

M3 - 文章

AN - SCOPUS:84949461467

SN - 2210-271X

VL - 1075

SP - 98

EP - 103

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

First principle calculations of solid nitrobenzene under high pressure

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Keywords

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