Understanding the interaction between nanoscale materials and nucleobases is essential for their use in nanobiotechnology and nanomedicine. Our ab initio calculations indicate that the interaction of nucleobases [adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U)] with boron–carbon–nitride (BCN) is mainly governed by van der Waals interactions. The adsorption energies, ranging from −0.560 to −0.879 eV, decrease in the order of G > A > T > C > U, which can be attributed to π–π interactions and different side groups of the nucleobases. We found that anions (N and O atoms) of nucleobases prefer to stay on top of cation (B) of the substrate. The results also showed that BCN exhibits superior binding strength than graphene and boron–nitride-based materials. We also found that upon adsorption, the fundamental properties of BCN and nucleobases remains unaltered, which suggests that BCN is a promising template for self-assembly of nucleobases.
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机译：了解纳米级材料与核碱基之间的相互作用对于将其用于纳米生物技术和纳米医学至关重要。我们的从头算计算表明，核碱基[腺嘌呤（A），胞嘧啶（C），鸟嘌呤（G），胸腺嘧啶（T）和尿嘧啶（U）]与硼碳氮化物（BCN）的相互作用主要受范德华互动。吸附能范围从-0.560至-0.879 eV，按G> A> T> C> U的顺序降低，这可以归因于π-π相互作用和核碱基的不同侧基。我们发现，核碱基的阴离子（N和O原子）更喜欢停留在底物阳离子（B）的顶部。结果还表明，BCN的结合强度优于石墨烯和氮化硼基材料。我们还发现，吸附后，BCN和核碱基的基本性质保持不变，这表明BCN是有希望的自组装核碱基模板。
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