A DFT study on the adsorption of nucleobases with Au20

The interactions of nucleobase with Au 20 cluster were studied utilizing density functional theory (DFT). We find that the nucleobases were attached with Au 20 through Au–N or Au–O bonds. The orders of calculated adsorption energy are cytosine > adenine > guanine > thymine. The maximum adsorption energy is − 0.787 eV which belongs to the adsorption of cytosine on Au 20 cluster. Our calculations show that the HOMO-LUMO gaps of Au 20 are significantly decreased by the nucleobase adsorption, suggesting the potential detection for nucleobases. The interactions between Au 20 and nucleobases are revealed through the QTAIM analysis. The NBO analysis was investigated for the electron transfer of donor-acceptor of all types of complexes. The IR and UV-vis spectra were simulated for the further identification in the experiment.

[1]  Kiyoshi Matsumoto,.  High-Pressure Syntheses: The Henry Reaction† , 1984 .

[2]  Elfi Kraka,et al.  Chemical Bonds without Bonding Electron Density — Does the Difference Electron‐Density Analysis Suffice for a Description of the Chemical Bond? , 1984 .

[3]  Krishnan Raghavachari,et al.  Perspective on “Density functional thermochemistry. III. The role of exact exchange” , 2000 .

[4]  E. Molins,et al.  From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems , 2002 .

[5]  Jun Li,et al.  Au20: A Tetrahedral Cluster , 2003, Science.

[6]  Arben Merkoçi,et al.  Electrochemical Sensing of DNA Using Gold Nanoparticles , 2007 .

[7]  Katherine J Odenthal,et al.  An introduction to electrochemical DNA biosensors. , 2007, The Analyst.

[8]  Ravindra Pandey,et al.  First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes , 2007, Nanotechnology.

[9]  Y. Hung,et al.  Assessment of the In Vivo Toxicity of Gold Nanoparticles , 2009, Nanoscale research letters.

[10]  M. Klein,et al.  The nature of DNA-base-carbon-nanotube interactions. , 2010, Small.

[11]  Tian Lu,et al.  Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..

[12]  C. Aikens,et al.  Formyloxyl radical-gold nanoparticle binding: a theoretical study. , 2012, The journal of physical chemistry. A.

[13]  Quan‐Ming Wang,et al.  Au20 nanocluster protected by hemilabile phosphines. , 2012, Journal of the American Chemical Society.

[14]  Jinlong Yang,et al.  Electronic Stability of Phosphine-Protected Au20 Nanocluster: Superatomic Bonding , 2013 .

[15]  Y. Kim,et al.  Mechanically tough, electrically conductive polyethylene oxide nanofiber web incorporating DNA-wrapped double-walled carbon nanotubes. , 2013, ACS applied materials & interfaces.

[16]  A. Tlahuice-Flores,et al.  Zwitterion l-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes , 2013, Journal of Molecular Modeling.

[17]  Itamar Willner,et al.  Au nanoparticle/DNA rotaxane hybrid nanostructures exhibiting switchable fluorescence properties. , 2013, Nano letters.

[18]  P. Chu,et al.  Enhanced fluorescence from dye molecules by Au nanoparticles on asymmetric double-stranded DNA and mechanism , 2014 .

[19]  L. Adamowicz,et al.  Interactions of the Watson-Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study , 2014 .

[20]  Krati Joshi,et al.  Behaviour of ‘free-standing’ hollow Au nanocages at finite temperatures: a BOMD study , 2015 .

[21]  A. Datta,et al.  Theoretical study of Au4 thymine, Au20 and Ag20 uracil and thymine complexes for surface enhanced Raman scattering , 2017 .

[22]  Peter E.D. Love,et al.  Statistical analysis of injury and nonconformance frequencies in construction: negative binomial regression model , 2017 .

[23]  R. Britto Hurtado,et al.  Random alloy of Au-Ag bimetallic nanoparticles at room temperature—facile synthesis and vibrational properties , 2017, Gold Bulletin.

[24]  R. King,et al.  Au20. Effect of a Strong Tetrahedral Field in a Spherical Concentric Bonding Shell Model , 2017 .

[25]  L. Ghiringhelli,et al.  Intense fluorescence of Au 20 , 2017 .

[26]  L. Ghiringhelli,et al.  Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)]. , 2017, The Journal of chemical physics.

[27]  Isa Ravaei,et al.  A DFT, AIM and NBO study of isoniazid drug delivery by MgO nanocage , 2019, Applied Surface Science.

[28]  Ebrahim Nemati‐Kande,et al.  Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study , 2019, ChemistrySelect.

[29]  D. Pereira,et al.  A DFT-based analysis of adsorption of Cd2+, Cr3+, Cu2+, Hg2+, Pb2+, and Zn2+, on vanillin monomer: a study of the removal of metal ions from effluents , 2019, Journal of Molecular Modeling.