Final published version
Licence: CC BY: Creative Commons Attribution 4.0 International License
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Energy gap and aromatic molecular rings
AU - Ismael, Ali K.
AU - Al-Jobory, Alaa
PY - 2024/4/30
Y1 - 2024/4/30
N2 - The manuscript combines rational density functional theory simulations and experimental data to investigate the electrical properties of eight polycyclic aromatic hydrocarbons (PAHs). The optimized geometries reveal a preference for one-row, two-row and three-row ring distributions. Band structure plots demonstrate an inverse correlation between the number of aromatic rings and band gap size, with a specific order observed across the PAHs. Gas phase simulations support these findings, though differences in values are noted compared to the literature. Introducing a two-row ring distribution concept resolves discrepancies, particularly in azulene. The B3LYP function successfully bridges theoretical and experimental gaps, particularly in large PAHs. The manuscript highlights the potential for designing electronic devices based on different-sized PAHs, emphasizing a multi-ring distribution approach and opening new avenues for practical applications.
AB - The manuscript combines rational density functional theory simulations and experimental data to investigate the electrical properties of eight polycyclic aromatic hydrocarbons (PAHs). The optimized geometries reveal a preference for one-row, two-row and three-row ring distributions. Band structure plots demonstrate an inverse correlation between the number of aromatic rings and band gap size, with a specific order observed across the PAHs. Gas phase simulations support these findings, though differences in values are noted compared to the literature. Introducing a two-row ring distribution concept resolves discrepancies, particularly in azulene. The B3LYP function successfully bridges theoretical and experimental gaps, particularly in large PAHs. The manuscript highlights the potential for designing electronic devices based on different-sized PAHs, emphasizing a multi-ring distribution approach and opening new avenues for practical applications.
KW - rings
KW - molecular
KW - gap
KW - energy gap
KW - density functional theory
KW - aromatic
U2 - 10.1098/rsos.231533
DO - 10.1098/rsos.231533
M3 - Journal article
C2 - 38577212
VL - 11
JO - Royal Society Open Science
JF - Royal Society Open Science
SN - 2054-5703
IS - 4
M1 - 231533
ER -