Synthesis, density functional theory, molecular dynamics and electrochemical studies of 3-thiopheneacetic acid-capped gold nanoparticles

Sosibo, Ndabenhle; Mdluli, Phumlane Selby; Mashazi, Philani; Dyan, Busiswa; Revaprasadu, Neerish; Nyokong, Tebello; Tshikhudo, Robert; Skepu, Amanda; Lingen, Elma van der

doi:10.1016/j.molstruc.2011.09.057

Cited by 9 publications

(6 citation statements)

References 32 publications

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“…When treating transition metal complexes or organometallic compounds it is a common practice to use smaller effective core potential (ECP) basis sets ,,, rather than full electron basis sets, which may be too large in the case of heavy metals and may result in excessive enhancement of the computational cost. Another advantage is the implicit inclusion of relativity in the ECP basis sets.…”

Section: Results and Discussionmentioning

confidence: 99%

Toward Understanding the Bonding Character in Complexes of Coinage Metals with Lone-Pair Ligands. CCSD(T) and DFT Computations

2013

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We present CCSD(T) interaction energies and the bonding analysis for complexes of Cu, Ag, and Au with the lone-pair ligands H2O, OF2, OMe2, NH3, NF3, NMe3, H2S, SF2, SMe2, PH3, PF3, PCl3, and PMe3 (ML complexes). Both electron correlation and relativistic effects are crucial in the bonding of all complexes. AuPH3, AuPF3, and AuPCl3 (AuPX3) complexes exhibit particularly large relativistic effects, 30-46 kJ/mol. Upon neglecting relativistic effects, the Au-P bonds almost vanish aside from weak long-range van der Waals interactions. Highest binding energies are computed for complexes with Au, followed by Cu and Ag. For all coinage metals the strongest interactions are computed for PX3 ligands followed by SX2 and NX3 OX2 ligands. Upon methylation the interaction energy rises significantly. Metal-thiol complexes, particularly AuSCH3, form a separate class. Exceptional stability of gold complexes is due to large relativistic enhancement of the electron affinity of Au. Along with the electron affinity of a metal, we link the pattern of interaction energies in ML complexes with ionization potentials (IPs) of ligands. Strong interaction with P containing ligands is attributed to their lower IP and the lone pair → metal electron donation accompanied with the back-donation characteristic for P containing ligand. Energy data are accompanied with the natural bond orbital analysis. Computationally less demanding DFT computations with the PBE0 functional provide correct pattern of interaction energies when compared with benchmark CCSD(T) results.

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Section: Results and Discussionmentioning

confidence: 99%

Toward Understanding the Bonding Character in Complexes of Coinage Metals with Lone-Pair Ligands. CCSD(T) and DFT Computations

2013

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“…In addition to these experimental studies, computational methods have previously been employed to understand the formation details and growth mechanisms of spherical Au nanoparticles. − For example, the fundamental interactions between gold nanoparticles and formyloxyl radicals have been studied using density functional theory (DFT) methods in order to better understand the role of citrate in gold nanoparticle synthesis . In addition, binding-energy calculations using DFT methods have shed light on the formation of gold nanoparticles in fluorine-containing ionic liquids .…”

Section: Introductionmentioning

confidence: 99%

“…29 Furthermore, the growth mechanism of a 3-thiopheneacetic acid-capped nanoparticle was investigated by performing DFT calculations and molecular dynamics simulations. 31 Here, our calculations are intended to capture the features responsible for anisotropic nanoparticle growth.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, binding-energy calculations using DFT methods have shed light on the formation of gold nanoparticles in fluorine-containing ionic liquids . Furthermore, the growth mechanism of a 3-thiopheneacetic acid-capped nanoparticle was investigated by performing DFT calculations and molecular dynamics simulations . Here, our calculations are intended to capture the features responsible for anisotropic nanoparticle growth.…”

Section: Introductionmentioning

confidence: 99%

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Ligand-Directed Formation of Gold Tetrapod Nanostructures

Liu

Qin

et al. 2013

J. Phys. Chem. C

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Branched gold nanoparticles are synthesized via a soft-template-directed process using a biological buffer, 4-(2hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES). These branched Au nanoparticles are mainly tetrapods and show distinct absorption in the range of 700−1000 nm. A combined experimental and computational study suggests that at high concentration, the HEPES molecules self-assemble into structures with long-range order serving as soft templates to direct the formation of the anisotropic gold nanoparticles. Detailed analyses of surface chemistry and structure indicate the formation of a molecular bilayer structure for the stabilization of the branched Au nanostructures. Our densityfunctional theory (DFT) calculations predict that the sulfonate group of the HEPES molecules prefers to bind to the Au surfaces, while the free hydroxyl groups facilitate the self-assembly and bilayer formation through the formation of hydrogen bonds. By comparing three different buffer molecules, our study demonstrates the critical importance of ligand chemistry in the directed formation of anisotropic metallic nanoparticles.

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“…Each GN has 20 gold atoms and 54.34 Å of length. The simulations were performed using molecular dynamics [24][25][26] where all GNs are relaxing during simulation time.…”

Section: Methodsmentioning

confidence: 99%

Thermodynamics Study of the Parallel Gold Nanowires Matrices

Silva¹,

Neto²,

Neto³

et al. 2014

jnl of comp & theo nano

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We study the theoretical thermodynamics and van der Waals interaction of parallel gold nanowires in two matrix form with free extremities using classical molecular mechanics. We calculated the molar entropy variation, molar heat capacity, kinetic energy, potential energy and in situ temperature of the GNs for two cases of matrices gold nanowire with 20 atoms and we find the relationship between kinetic energy and in situ temperature.

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Synthesis, density functional theory, molecular dynamics and electrochemical studies of 3-thiopheneacetic acid-capped gold nanoparticles

Cited by 9 publications

References 32 publications

Toward Understanding the Bonding Character in Complexes of Coinage Metals with Lone-Pair Ligands. CCSD(T) and DFT Computations

Toward Understanding the Bonding Character in Complexes of Coinage Metals with Lone-Pair Ligands. CCSD(T) and DFT Computations

Ligand-Directed Formation of Gold Tetrapod Nanostructures

Thermodynamics Study of the Parallel Gold Nanowires Matrices

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