Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO2 surface from first principles calculations

被引：2

作者：

Chen, Zhichao ^{[1
]}

Chen, Ao ^{[1
]}

Zhang, Tianyu ^{[1
]}

Dai, Jianhong ^{[1
]}

Song, Yan ^{[1
]}

机构：

[1] Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 823卷

关键词：

First principle; Density functional theory; Surface; Titanium dioxide; DNA; ELECTROCHEMICAL SENSOR; DNA/RNA NUCLEOBASES; DNA; GRAPHENE; METHYLATION; PHOSPHORENE; DFT;

D O I：

10.1016/j.cplett.2023.140520

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations were performed to study the adsorption properties of TiO2/M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO2 used for DNA detection. Among the three doping systems, the Ni-doped TiO2 (TiO2/Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO2 (TiO2 + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection.

引用

页数：9

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