NDLI: Pd-doped single-walled carbon nanotube as a nanobiosensor for histidine amino acid, a DFT study

Content Provider	Royal Society of Chemistry (RSC)
Author	Yoosefian, Mehdi Etminan, Nazanin
Copyright Year	2015
Abstract	Using DFT calculations, we investigate Pd-doped single walled carbon nanotube (Pd/SWCNT) as a bionanosensor platform for histidine amino acid detection. The adsorption features of three special adsorption sites of histidine molecule close to the Pd atom of nanotube that are all different from one another are fully optimized. The chemical properties, NBO and QTAIM analysis have been carried out to study the order of bonding strength in complexes and deep understanding of the nature of interactions in His-Pd/SWCNT. Chemical potential and hardness as the parameters that reflected the chemical reactivity and stability were calculated by DFT/B3LYP with 6-31G* basis set and DGDZVP extra basis set for Pd atom. Our results demonstrate that Pd/SWCNTs with the large binding energy and significant charge transfer through the adsorption of histidine amino acid can serve as a bionanosensor.
Starting Page	31172
Ending Page	31178
Page Count	7
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	5
Issue Number	39
Journal	RSC Advances
DOI	10.1039/c5ra00834d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Carbon nanotube Chemistry Histidine Adsorption Carboxylic acid Binding energy Chemical potential NBO Hardness
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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Pd-doped single-walled carbon nanotube as a nanobiosensor for histidine amino acid, a DFT study