Study on the structure and electronic property of adsorbed guanine on aluminum doped graphene: First principles calculations

• Strong chemisorption of guanine on Al-doped graphene.
• Adsorption of guanine has important effects on the electronic structure of Al-doped graphene.
• Al-doped graphene can be as a hopeful adsorbent for guanine.

The adsorption of guanine on aluminum doped graphene was theoretically studied using density functional theory to explore its potential application as an adsorbent for guanine. We found that the structural and electronic properties of the graphene–guanine complex strongly depend on the Al atom. Guanine molecule is adsorbed imperceptibly on pristine graphene, while strong chemisorption is observed on Al-doped graphene. The adsorption configurations are discussed using the charge transfers, dipole moment, Frontier molecular orbital, and density of states (DOSs). This work proves that the adsorbent capability of graphene for guanine can be considerably improved by incorporation of Al dopant.

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