A DFT study on the adsorption of nucleobases with Au20

Shengqiang Zhou; Xiyuan Sun; Gang Jiang

doi:10.1007/s00894-020-04618-8

A DFT study on the adsorption of nucleobases with Au₂₀

J Mol Model. 2021 Jan 7;27(2):29. doi: 10.1007/s00894-020-04618-8.

Authors

Shengqiang Zhou¹, Xiyuan Sun², Gang Jiang³

Affiliations

¹ College of Science, Sichuan Agricultural University, Ya'an, 625014, People's Republic of China.
² College of Science, Sichuan Agricultural University, Ya'an, 625014, People's Republic of China. sunxy@sicau.edu.cn.
³ Institute of atomic and molecular physics, Sichuan University, Chengdu, 610065, China.

PMID: 33415409
DOI: 10.1007/s00894-020-04618-8

Abstract

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.

Keywords: Adsorption; Au20 cluster; DFT; Nucleobase; QTAIM.

MeSH terms

Adsorption
Density Functional Theory*
Gold / chemistry*
Models, Molecular
Purines / chemistry*
Pyrimidines / chemistry*
Spectrophotometry, Infrared
Spectrophotometry, Ultraviolet
Thermodynamics

Substances

Purines
Pyrimidines
Gold