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<p>The interaction of biological molecules with nanomaterials plays an essential role in designing new materials with a wide range of applications. We investigated the adsorption of the alanine amino acid on a carbon nanocup (CNC) via ab initio molecular simulation studies based on density functional theory. Three different bonding sites of the CNC are explored, i.e. lower edge (LE), upper edge (UE), and basal plane (BP) sites, with different possible orientations of the alanine. It has been observed that the LE site of CNC is the most active for the adsorption of alanine through the amine group (-NH<sub>2</sub>). The bond length between the C-N atoms is 1.41 Å, and the adsorption energy is − 6.31&#xa0;eV. Bader charge density analysis indicates that 0.20e is transferred to alanine from CNC. This signifies a considerable donor–acceptor interaction between the CNC and the amine (-NH<sub>2</sub>) group of alanine and indicates the formation of a covalent bond between them. CNC’s LE site behaves as an electron donor, whereas its UE site behaves as an electron acceptor. However, no charge transfer is seen between the CNC and alanine at the BP site. Our results reveal that CNC-alanine is a potential molecular complex for the fabrication of novel biosensors.</p> Graphical abstract <p></p>

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A DFT-based study to understand the adsorption of alanine on carbon nanocups

  • 期刊论文

  • 发表日期：

    2025年7月24日

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  • Prabhsharan Kaur,
  • Stuti Jaiswal,
  • Kamini Turan,
  • Gaurav Verma

摘要

The interaction of biological molecules with nanomaterials plays an essential role in designing new materials with a wide range of applications. We investigated the adsorption of the alanine amino acid on a carbon nanocup (CNC) via ab initio molecular simulation studies based on density functional theory. Three different bonding sites of the CNC are explored, i.e. lower edge (LE), upper edge (UE), and basal plane (BP) sites, with different possible orientations of the alanine. It has been observed that the LE site of CNC is the most active for the adsorption of alanine through the amine group (-NH2). The bond length between the C-N atoms is 1.41 Å, and the adsorption energy is − 6.31 eV. Bader charge density analysis indicates that 0.20e is transferred to alanine from CNC. This signifies a considerable donor–acceptor interaction between the CNC and the amine (-NH2) group of alanine and indicates the formation of a covalent bond between them. CNC’s LE site behaves as an electron donor, whereas its UE site behaves as an electron acceptor. However, no charge transfer is seen between the CNC and alanine at the BP site. Our results reveal that CNC-alanine is a potential molecular complex for the fabrication of novel biosensors.

Graphical abstract