TY - JOUR
AU - Kumar, Ajit
AB - Density functional theory calculations were performed to inspect the potential application of pristine AlN nanotube (AlNNT) as well as Pd-decorated AlNNT (Pd@AlNNT) in recognition of gabapentin (GB) drug. The sensing response of AlNNT to the GB drug is very small (~ 5.2 at 298 K) attributed to the small adsorption energy (AE) of −0.16 eV. Molecular orbital energy decomposition method (EDA) showed that the contributions of electrostatic attraction, Pauli repulsion, orbital relations, and dispersion forces in the AE are about −0.21, 0.19, −0.11, and −0.09 eV, respectively. A Pd atom preferentially adsorbed over an Al–N bond of the AlNNT, releasing the energy of 2.93 eV. We found that the GB strongly adsorbed on the Pd@AlNNT with AE of −1.29 eV and the sensing response increased to 524.6 by the Pd decoration. Based on the results, the main stabilization contribution to the AE of GB on the Pd@AlNNT comes from the electrostatic attraction based on the EDA analysis. The recovery time was achieved to be 1.8 s for the GB desorption from the Pd@AlNNT surface. Finally, we concluded that the Pd@AlNNT can transform the presence of GB molecules into electrical signal, and it may potentially be applied as an electronic sensor for GB drug detection.
TI - RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube
JF - Structural Chemistry
DO - 10.1007/s11224-021-01771-5
DA - 2021-10-01
UR - https://www.deepdyve.com/lp/springer-journals/retracted-article-a-novel-biosensor-for-gabapentin-drug-detection-vumDAvUs0e
SP - 1961
EP - 1971
VL - 32
IS - 5
DP - DeepDyve
ER -