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<p>This study investigates the adsorption behavior of 5-chlorouracil (5-CIU) on boron nitride nanocages (B<sub>n</sub>N<sub>n</sub>, <i>n=12,</i> 16, 20, 24) using density functional theory (DFT). The results indicate that 5-CIU is stably adsorbed on the surface of the B<sub>n</sub>N<sub>n</sub> cages through the synergistic effect of a B–O<sub>7</sub> bond and an N–H<sub>11</sub> N hydrogen bond. As the cage size increases, the bond length of the B–O<sub>7</sub> bond increases, while the absolute values of both the adsorption energy (E<sub>ad</sub>) and the interaction energy (E<sub>int</sub>) decrease, accompanied by a reduction in the relevant bond order. This suggests a gradual weakening of the bond strength. Consequently, the recovery time for 5-CIU desorption from the B<sub>n</sub>N<sub>n</sub> cages is shortened. This demonstrates that the desorption behavior of 5-CIU can be effectively modulated by selecting B<sub>n</sub>N<sub>n</sub> nanocages of specific sizes.</p>

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DFT study of the size effect on the adsorption configuration of 5-chlorouracil on BnNn (n = 12, 16, 20, 24) nanocages

  • 期刊论文

  • 发表日期：

    2026年3月13日

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  • Liangyue Cheng,
  • A. G. Cherednichenko

摘要

This study investigates the adsorption behavior of 5-chlorouracil (5-CIU) on boron nitride nanocages (BnNn, n=12, 16, 20, 24) using density functional theory (DFT). The results indicate that 5-CIU is stably adsorbed on the surface of the BnNn cages through the synergistic effect of a B–O7 bond and an N–H11 N hydrogen bond. As the cage size increases, the bond length of the B–O7 bond increases, while the absolute values of both the adsorption energy (Ead) and the interaction energy (Eint) decrease, accompanied by a reduction in the relevant bond order. This suggests a gradual weakening of the bond strength. Consequently, the recovery time for 5-CIU desorption from the BnNn cages is shortened. This demonstrates that the desorption behavior of 5-CIU can be effectively modulated by selecting BnNn nanocages of specific sizes.