College of Science, Sichuan Agricultural University, Ya'an, 625014, People's Republic of China.
Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, China.
J Mol Model. 2021 Jan 7;27(2):29. doi: 10.1007/s00894-020-04618-8.
The interactions of nucleobase with Au cluster were studied utilizing density functional theory (DFT). We find that the nucleobases were attached with Au through Au-N or Au-O bonds. The orders of calculated adsorption energy are cytosine > adenine > guanine > thymine. The maximum adsorption energy is - 0.787 eV which belongs to the adsorption of cytosine on Au cluster. Our calculations show that the HOMO-LUMO gaps of Au are significantly decreased by the nucleobase adsorption, suggesting the potential detection for nucleobases. The interactions between Au and nucleobases are revealed through the QTAIM analysis. The NBO analysis was investigated for the electron transfer of donor-acceptor of all types of complexes. The IR and UV-vis spectra were simulated for the further identification in the experiment.
利用密度泛函理论（DFT）研究了碱基与金团簇的相互作用。我们发现碱基通过 Au-N 或 Au-O 键与 Au 相连。计算得到的吸附能顺序为胞嘧啶>腺嘌呤>鸟嘌呤>胸腺嘧啶。最大吸附能为-0.787eV，属于胞嘧啶在 Au 团簇上的吸附。我们的计算表明，碱基吸附显著降低了 Au 的 HOMO-LUMO 能隙，这表明碱基具有潜在的检测能力。通过 QTAIM 分析揭示了 Au 与碱基之间的相互作用。对所有类型配合物的供体-受体电子转移进行了 NBO 分析。模拟了 IR 和 UV-vis 光谱，以便在实验中进一步识别。
