A DFT study on the adsorption of nucleobases with Au20

被引：0
作者：
Shengqiang Zhou
Xiyuan Sun
Gang Jiang
机构：
[1] Sichuan Agricultural University,College of Science
[2] Sichuan University,Institute of atomic and molecular physics
来源：
Journal of Molecular Modeling | 2021年 / 27卷
关键词：
Au; cluster; Nucleobase; Adsorption; DFT; QTAIM;
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学科分类号：
摘要：
The interactions of nucleobase with Au20 cluster were studied utilizing density functional theory (DFT). We find that the nucleobases were attached with Au20 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 Au20 cluster. Our calculations show that the HOMO-LUMO gaps of Au20 are significantly decreased by the nucleobase adsorption, suggesting the potential detection for nucleobases. The interactions between Au20 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.
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