DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)

被引：36

作者：

Al-Otaibi, Jamelah S. ^{[1
]}

Mary, Y. Sheena ^{[2
]}

Mary, Y. Shyma ^{[2
]}

Kaya, Savas ^{[3
]}

Serdaroglu, Goncagul ^{[4
]}

机构：

[1] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Chem, Riyadh, Saudi Arabia

[2] Thushara, Neethinagar 64, Kollam, Kerala, India

[3] Sivas Cumhuriyet Univ, Dept Pharm, Hlth Serv Vocat Sch, Sivas, Turkey

[4] Sivas Cumhuriyet Univ, Fac Educ Math & Sci Edu, Sivas, Turkey

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2022年 / 40卷 / 19期

关键词：

DFT; halogenated aniline; nanoclusters; coronene; fullerene; nanocages; RAMAN-SPECTRA; ELECTROCHEMICAL OXIDATION; THERMOCHEMICAL KINETICS; DENSITY FUNCTIONALS; GRAPHENE OXIDE; WATER SAMPLES; SURFACE; GAS; 2,4,6-TRIBROMOANILINE; NANOPARTICLES;

D O I：

10.1080/07391102.2021.1914172

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Adsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations. Due to the adsorption of BA/FA/CA, there are significant changes in chemical descriptors and nonlinear optical properties. Energy gap values of all nanoclusters are lowered, giving an increase in conductivity of complexes except for fullerene. All complex's ultraviolet visible wavenumber is blue-shifted and especially for fullerene complex, the values are very high. The enhancement of Raman intensities shows that it is possible to design a nanocage sensor for detecting these compounds by surface-enhanced Raman scattering (SERS).

引用

页码：8630 / 8643

页数：14

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