Polycyclic Aromatic Hydrocarbons: Trends for Bonding Hydrogen

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• 作者：Jakob Arendt Rasmussen
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：May 23, 2013
• 年：2013
• 卷：117
• 期：20
• 页码：4279-4285
• 全文大小：335K
• 年卷期：v.117,no.20(May 23, 2013)
• ISSN：1520-5215

文摘

Hydrogenation of carbonaceous materials is important within carbon-based electronics, hydrogen storage, and the catalytic formation of molecular hydrogen in space. This study presents a systematic investigation at the density functional theory level of the hydrogenation of all small closed-shell polycyclic aromatic hydrocarbons comprising up to four carbon hexagons plus pentacene, hexacene, and heptacene. Binding energies span from 0.43 to 2.70 eV. Two-fold coordinated carbon atoms are preferred as binding sites with binding energies from 1.06 to 2.70 eV. Analyzing the binding sites yields three different motifs each with a clear structural and electronic fingerprint explaining the ordering of the binding sites.