Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates
A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circu...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Adkins, Erin M. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017transfer abstract |
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| Umfang: |
8 |
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| Übergeordnetes Werk: |
Enthalten in: Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia - Boreddy, S.K.R. ELSEVIER, 2016transfer abstract, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:36 ; year:2017 ; number:1 ; pages:957-964 ; extent:8 |
| Links: |
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| DOI / URN: |
10.1016/j.proci.2016.06.186 |
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ELV025098446 |
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| 520 | |a A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. | ||
| 520 | |a A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. | ||
| 700 | 1 | |a Giaccai, Jennifer A. |4 oth | |
| 700 | 1 | |a Miller, J. Houston |4 oth | |
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10.1016/j.proci.2016.06.186 doi GBV00000000000063A.pica (DE-627)ELV025098446 (ELSEVIER)S1540-7489(16)30248-6 DE-627 ger DE-627 rakwb eng 660 660 DE-600 333.7 VZ 610 VZ 630 640 610 VZ Adkins, Erin M. verfasserin aut Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. Giaccai, Jennifer A. oth Miller, J. Houston oth Enthalten in Elsevier Boreddy, S.K.R. ELSEVIER Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia 2016transfer abstract Amsterdam [u.a.] (DE-627)ELV014705079 volume:36 year:2017 number:1 pages:957-964 extent:8 https://doi.org/10.1016/j.proci.2016.06.186 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 AR 36 2017 1 957-964 8 045F 660 |
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10.1016/j.proci.2016.06.186 doi GBV00000000000063A.pica (DE-627)ELV025098446 (ELSEVIER)S1540-7489(16)30248-6 DE-627 ger DE-627 rakwb eng 660 660 DE-600 333.7 VZ 610 VZ 630 640 610 VZ Adkins, Erin M. verfasserin aut Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. Giaccai, Jennifer A. oth Miller, J. Houston oth Enthalten in Elsevier Boreddy, S.K.R. ELSEVIER Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia 2016transfer abstract Amsterdam [u.a.] (DE-627)ELV014705079 volume:36 year:2017 number:1 pages:957-964 extent:8 https://doi.org/10.1016/j.proci.2016.06.186 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 AR 36 2017 1 957-964 8 045F 660 |
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10.1016/j.proci.2016.06.186 doi GBV00000000000063A.pica (DE-627)ELV025098446 (ELSEVIER)S1540-7489(16)30248-6 DE-627 ger DE-627 rakwb eng 660 660 DE-600 333.7 VZ 610 VZ 630 640 610 VZ Adkins, Erin M. verfasserin aut Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. Giaccai, Jennifer A. oth Miller, J. Houston oth Enthalten in Elsevier Boreddy, S.K.R. ELSEVIER Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia 2016transfer abstract Amsterdam [u.a.] (DE-627)ELV014705079 volume:36 year:2017 number:1 pages:957-964 extent:8 https://doi.org/10.1016/j.proci.2016.06.186 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 AR 36 2017 1 957-964 8 045F 660 |
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10.1016/j.proci.2016.06.186 doi GBV00000000000063A.pica (DE-627)ELV025098446 (ELSEVIER)S1540-7489(16)30248-6 DE-627 ger DE-627 rakwb eng 660 660 DE-600 333.7 VZ 610 VZ 630 640 610 VZ Adkins, Erin M. verfasserin aut Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. Giaccai, Jennifer A. oth Miller, J. Houston oth Enthalten in Elsevier Boreddy, S.K.R. ELSEVIER Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia 2016transfer abstract Amsterdam [u.a.] (DE-627)ELV014705079 volume:36 year:2017 number:1 pages:957-964 extent:8 https://doi.org/10.1016/j.proci.2016.06.186 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 AR 36 2017 1 957-964 8 045F 660 |
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10.1016/j.proci.2016.06.186 doi GBV00000000000063A.pica (DE-627)ELV025098446 (ELSEVIER)S1540-7489(16)30248-6 DE-627 ger DE-627 rakwb eng 660 660 DE-600 333.7 VZ 610 VZ 630 640 610 VZ Adkins, Erin M. verfasserin aut Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates 2017transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. Giaccai, Jennifer A. oth Miller, J. Houston oth Enthalten in Elsevier Boreddy, S.K.R. ELSEVIER Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia 2016transfer abstract Amsterdam [u.a.] (DE-627)ELV014705079 volume:36 year:2017 number:1 pages:957-964 extent:8 https://doi.org/10.1016/j.proci.2016.06.186 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_40 AR 36 2017 1 957-964 8 045F 660 |
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English |
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Enthalten in Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia Amsterdam [u.a.] volume:36 year:2017 number:1 pages:957-964 extent:8 |
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Enthalten in Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia Amsterdam [u.a.] volume:36 year:2017 number:1 pages:957-964 extent:8 |
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Hygroscopic growth of water-soluble matter extracted from remote marine aerosols over the western North Pacific: Influence of pollutants transported from East Asia |
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Computed electronic structure of polynuclear aromatic hydrocarbon agglomerates |
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A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. |
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A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. |
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A technique for linking the physical composition of polynuclear aromatic hydrocarbon (PAH) stacks and clusters to their electronic properties is reported. Kohn–Sham HOMO–LUMO gaps are reported for a series of monomers, stacks, and clusters of six, high-symmetry PAHs (pyrene, coronene, ovalene, circumpyrene, circumcoronene, and circumovalene) generated by DFT calculations with the 6-31G* basis set and a B3LYP exchange correlation functional in NWChem. A previously published, atom-pair minimization algorithm was used to optimize the geometries of the PAH stacks and clusters. HOMO–LUMO gaps decrease with an increase in monomer size; homogeneous stacks and clusters indicate substantial lowering of the HOMO–LUMO gap because of agglomeration effects with the formation of dimers and formation of clusters (two or more stacks) being the most dominant contributions. Heteromolecular particulates had HOMO–LUMO gaps that were strongly influenced by the larger components in the system. The HOMO–LUMO gaps of homogeneous clusters approached a maximum agglomeration effect because of the localization of electronic interactions among adjacent stacks. Previously published, experimentally determined optical band gaps (OBG) from Tauc/Davis–Mott analysis of extinction spectra in various laminar, non-premixed flames had an average OBG of 2.1eV. Based on the computations presented here, this work suggests that clusters with this OBG are comprised of modest molecular size PAH, about the size of ovalene. |
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