Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box 16875-163, Tehran, Iran.
J Mol Model. 2012 Oct;18(10):4745-50. doi: 10.1007/s00894-012-1476-2. Epub 2012 Jun 8.
Single-walled aluminum nitride nanotubes (AlNNTs) are introduced as an electronic sensor for detection of sulfur dioxide (SO₂) molecules based on density functional theory calculations. The proposed sensor benefits from several advantages including high sensitivity: HOMO-LUMO energy gap of the AlNNT is appreciably sensitive toward the presence of SO₂ so that it decreases from 4.11 eV in the pristine tube to 1.01 eV in the SO₂-adsorbed form, pristine application: this nanotube can detect the SO₂ molecule in its pristine type without manipulating its structure through doping, chemical functionalization, making defect, etc., short recovery time: the adsorption energy of SO₂ molecule is not so large to hinder the recovery of AlNNTs and therefore the sensor will possess short recovery times, and good selectivity: the tube can selectively detect the SO₂ molecule in the presence of several molecules such as H₂O, CO, NH₃, HCOH, CO₂, N₂, and H₂.
单壁氮化铝纳米管（AlNNTs）被引入作为一种电子传感器，用于基于密度泛函理论计算检测二氧化硫（SO₂）分子。所提出的传感器具有几个优点，包括高灵敏度：AlNNT 的 HOMO-LUMO 能隙对 SO₂的存在非常敏感，因此从原始管中的 4.11eV 降低到 SO₂吸附形式中的 1.01eV，原始应用：这种纳米管可以在不通过掺杂、化学功能化、制造缺陷等方式操纵其结构的情况下，以原始类型检测 SO₂分子，短恢复时间：SO₂分子的吸附能不是很大，不会阻碍 AlNNTs 的恢复，因此传感器将具有短的恢复时间，以及良好的选择性：该管可以在存在多种分子（如 H₂O、CO、NH₃、HCOH、CO₂、N₂和 H₂）的情况下选择性地检测 SO₂分子。
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