Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

Sania Bibi,Sehrish Sarfaraz,Muhammad Yar,Muhammad Iqbal Zaman,Abdul Niaz,Ayesha Khan,Muhammad Ali Hashmi,Khurshid Ayub

Journal of Molecular Liquids（2022）

引用 10|浏览3

暂无评分

摘要

•Interaction of sulfide ion with edge and side-wall functionalized single wall carbon nanotubes is studied.•Mullikan and NBO charge analyses reveal transfer of charge from sulfide ion to SWCNTs.•UV–Vis–NIR spectral bands and simulated vibrational frequencies for functionalized SWCNTs have been studied.•Sidewall functionalized COOH+NH2-SWCNT has a greater sensing ability towards sulfide ion over the pristine SWCNT.

查看译文

关键词

Density functional theory,Single wall carbon nanotube,Sulfide ion,Charge analysis,HOMO-LUMO energies

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要