Interaction of Lead Metal with Single Walled AlN Nanotube: A Computational Study

被引：7

作者：

Baghemiyani, Tayebeh Askari ^{[1
]}

Fotooh, Forough Kalantari ^{[1
]}

机构：

[1] Islamic Azad Univ, Yazd Branch, Dept Chem, Yazd, Iran

来源：

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS | 2017年 / 27卷 / 05期

关键词：

AlN nanotube; Lead; DFT; Band structure; DOS; CARBON NANOTUBES; AQUEOUS-SOLUTION; CONDUCTING CHANNELS; QUASI-SMILES; PB(II) IONS; AB-INITIO; ADSORPTION; REMOVAL; CO; MODEL;

D O I：

10.1007/s10904-017-0578-9

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Adsorption of lead on the surface and inside the (10,0) AlN nanotube (AlNNT) was investigated through density functional theory (DFT). Pb atom was adsorbed to different sites of AlNNT and all structural parameters were fully relaxed. The relaxed structures were used for obtaining adsorptions energies, band structures, density of states (DOS) and partial density of states (PDOS). The exothermic adsorption energies and hybridization of Pb and AlNNT orbitals show the chemical adsorption in all investigated sites except the center of nanotube. Comparing electronic properties of AlN nanotube before and after Pb adsorption shows significant changes in AlNNT conductivity from semiconducting to metallic. So, AlNNT can be a promising material for detecting and caring the toxic and dangerous Pb element.

引用

页码：1274 / 1280

页数：7

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