Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods

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Standard

Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods. / Hasager, Freja; Nielsen, Ole John; Mikkelsen, Kurt V.

I: Environmental Science: Atmospheres, Bind 2, Nr. 5, 2022, s. 1023-1031.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Hasager, F, Nielsen, OJ & Mikkelsen, KV 2022, 'Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods', Environmental Science: Atmospheres, bind 2, nr. 5, s. 1023-1031. https://doi.org/10.1039/D1EA00105A

APA

Hasager, F., Nielsen, O. J., & Mikkelsen, K. V. (2022). Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods. Environmental Science: Atmospheres, 2(5), 1023-1031. https://doi.org/10.1039/D1EA00105A

Vancouver

Hasager F, Nielsen OJ, Mikkelsen KV. Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods. Environmental Science: Atmospheres. 2022;2(5):1023-1031. https://doi.org/10.1039/D1EA00105A

Author

Hasager, Freja ; Nielsen, Ole John ; Mikkelsen, Kurt V. / Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods. I: Environmental Science: Atmospheres. 2022 ; Bind 2, Nr. 5. s. 1023-1031.

Bibtex

@article{01417178f0174ec09997bef828ed4d1c,
title = "Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods",
abstract = "This study presents a computational investigation of geometric parameters, infrared (IR) and Raman frequencies as well as molecular Rayleigh scattering of polycyclic aromatic hydrocarbons (PAHs), used as models for subunits of larger graphitic materials. DFT functionals B3LYP, ωB97XD and M06-2X with basis sets 6-31+G(d,p), 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ were utilized in different combinations in the investigation of two molecular systems: 2H-benzo(cd)pyrene and double-layered 2H-benzo(cd)pyrene. Bond lengths and angles of central carbon atoms in the different subunits varied by a maximum of 2% between systems. Calculated Raman spectra compare well with experimental and simulated Raman spectra from the literature of other PAHs, and only to some extent with experimental spectra of graphitic materials. The molecular Rayleigh scattering was found to increase by a factor of 3.5 upon addition of an extra layer to the system.",
author = "Freja Hasager and Nielsen, {Ole John} and Mikkelsen, {Kurt V.}",
year = "2022",
doi = "10.1039/D1EA00105A",
language = "English",
volume = "2",
pages = "1023--1031",
journal = "Environmental Science: Atmospheres",
issn = "2634-3606",
publisher = "Royal Society of Chemistry",
number = "5",

}

RIS

TY - JOUR

T1 - Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods

AU - Hasager, Freja

AU - Nielsen, Ole John

AU - Mikkelsen, Kurt V.

PY - 2022

Y1 - 2022

N2 - This study presents a computational investigation of geometric parameters, infrared (IR) and Raman frequencies as well as molecular Rayleigh scattering of polycyclic aromatic hydrocarbons (PAHs), used as models for subunits of larger graphitic materials. DFT functionals B3LYP, ωB97XD and M06-2X with basis sets 6-31+G(d,p), 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ were utilized in different combinations in the investigation of two molecular systems: 2H-benzo(cd)pyrene and double-layered 2H-benzo(cd)pyrene. Bond lengths and angles of central carbon atoms in the different subunits varied by a maximum of 2% between systems. Calculated Raman spectra compare well with experimental and simulated Raman spectra from the literature of other PAHs, and only to some extent with experimental spectra of graphitic materials. The molecular Rayleigh scattering was found to increase by a factor of 3.5 upon addition of an extra layer to the system.

AB - This study presents a computational investigation of geometric parameters, infrared (IR) and Raman frequencies as well as molecular Rayleigh scattering of polycyclic aromatic hydrocarbons (PAHs), used as models for subunits of larger graphitic materials. DFT functionals B3LYP, ωB97XD and M06-2X with basis sets 6-31+G(d,p), 6-311+G(d,p), aug-cc-pVDZ and aug-cc-pVTZ were utilized in different combinations in the investigation of two molecular systems: 2H-benzo(cd)pyrene and double-layered 2H-benzo(cd)pyrene. Bond lengths and angles of central carbon atoms in the different subunits varied by a maximum of 2% between systems. Calculated Raman spectra compare well with experimental and simulated Raman spectra from the literature of other PAHs, and only to some extent with experimental spectra of graphitic materials. The molecular Rayleigh scattering was found to increase by a factor of 3.5 upon addition of an extra layer to the system.

U2 - 10.1039/D1EA00105A

DO - 10.1039/D1EA00105A

M3 - Journal article

VL - 2

SP - 1023

EP - 1031

JO - Environmental Science: Atmospheres

JF - Environmental Science: Atmospheres

SN - 2634-3606

IS - 5

ER -

ID: 316230789