Density functional investigation of the interaction of acetone with small gold clusters

Shafai, Ghazal; Shetty, Sharan; Krishnamurty, Saïlaja; Shah, Vaishali; Kanhere, D. G.

doi:10.1063/1.2424458

Cited by 58 publications

(48 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[18][19][20]23 It is noteworthy that we do not see the formation of hydrogen bonds for the phosphine ligands, such as those reported for ligands like ammonia and acetone. 31,32 Figure 2 shows the relaxed geometries of the clusters upon the adsorption of six phosphines. Clearly, remarkable effects are induced by the ligands.…”

Section: Resultsmentioning

confidence: 99%

Effect of Ligands on the Geometric and Electronic Structure of Au₁₃ Clusters

et al. 2009

View full text Add to dashboard Cite

We have carried out scalar relativistic density functional theory calculations within the projector augmented wave scheme and the pseudopotential approach, to examine the effect of ligands on the geometric and electronic structure of four Au 13 isomers: planar, flake, cuboctahedral, and icosahedral clusters. We find, in agreement with previous theoretical calculations, that for the clean cluster the planar geometry has the lowest total energy while the icosahedral and cuboctahedral structures undergo Jahn-Teller distortion. On the other hand, when ligated by phosphines, the icosahedron is found to assume the lowest total energy. The rationale for the stabilization of the icosahedron in the ligated Au 13 cluster is traced to the ligand-induced charge transfer from the surface Au-Au to Au-ligand bonds leading to the formation of a strong Au-ligand covalent bond and introduction of a compressive strain which further weakens the Au-Au bonds.

show abstract

Section: Resultsmentioning

confidence: 99%

Effect of Ligands on the Geometric and Electronic Structure of Au₁₃ Clusters

et al. 2009

View full text Add to dashboard Cite

show abstract

“…The peak shift can be understood by recalling the fact that a charge transfer occurs from the occupied s orbital of the interacting Au atom to the unoccupied p orbital of the oxygen atom of acetone. 46 Due to the charge transfer exclusively coming from the s part of the orbital, the surface potential of Au nanoparticles moves in the positive direction, resulting in a blue-shift of the NC stretching band of 1,4-PDI. The situation is schematically shown in Fig.…”

Section: ·3 Surface Potential Of Metal Nanoparticlesmentioning

confidence: 99%

Surface-Enhanced Raman Scattering: A Powerful Tool for Chemical Identification

Kim

Shin

2011

ANAL. SCI.

View full text Add to dashboard Cite

“…This suggests that Au nanoparticles must be affected more by VOCs than Ag nanoparticles. The blueshift by acetic acid can be understood by assuming that electrons are transferred from Au or Ag nanoparticles to the carbonyl oxygen atom of acetic acid, 42 as schematically drawn in Figure 6(e). In such circumstance, the surface potential of Au or Ag nanoparticles has to move in the positive direction, resulting in the blue-shift of the NC stretching band of 1,4-PDI.…”

Section: Resultsmentioning

confidence: 99%

Comparative Characteristics of Gold-Gold and Gold-Silver Nanogaps Probed by Raman Scattering Spectroscopy of 1,4-Phenylenediisocyanide

Kim¹,

Choi²,

Shin³

et al. 2011

Bulletin of the Korean Chemical Society

View full text Add to dashboard Cite

A nanogap formed by a metal nanoparticle and a flat metal substrate is one kind of "hot site" for surface-enhanced Raman scattering (SERS). The characteristics of a typical nanogap formed by a planar Au and either an Au and Ag nanoparticle have been well studied using 4-aminobenzenethiol (4-ABT) as a probe. 4-ABT is, however, an unusual molecule in the sense that its SERS spectral feature is dependent not only on the kinds of SERS substrates but also on the measurement conditions; thus further characterization is required using other adsorbate molecules such as 1,4-phenylenediisocyanide (1,4-PDI). In fact, no Raman signal was observable when 1,4-PDI was selfassembled on a flat Au substrate, but a distinct spectrum was obtained when 60 nm-sized Au or Ag nanoparticles were adsorbed on the pendent -NC groups of 1,4-PDI. This is definitely due to the electromagnetic coupling between the localized surface plasmon of Au or Ag nanoparticle with the surface plasmon polariton of the planar Au substrate, allowing an intense electric field to be induced in the gap between them. A higher Raman signal was observed when Ag nanoparticles were attached to 1,4-PDI, irrespective of the excitation wavelength, and especially the highest Raman signal was measured at the 632.8 nm excitation (with the enhancement factor on the order of ~10 3 ), followed by the excitation at 568 and 514.5 nm, in agreement with the finite-difference timedomain calculation. From a separate potential-dependent SERS study, the voltage applied to the planar Au appeared to be transmitted without loss to the Au or Ag nanoparticles, and from the study of the effect of volatile organics, the voltage transmission from Au or Ag nanoparticles to the planar Au also appeared as equally probable to that from the planar Au to the Au or Ag nanoparticles in a nanogap electrode. The response of the Au-Ag nanogap to the external stimuli was, however, not the same as that of the Au-Au nanogap.

show abstract

Density functional investigation of the interaction of acetone with small gold clusters

Cited by 58 publications

References 37 publications

Effect of Ligands on the Geometric and Electronic Structure of Au₁₃ Clusters

Effect of Ligands on the Geometric and Electronic Structure of Au₁₃ Clusters

Surface-Enhanced Raman Scattering: A Powerful Tool for Chemical Identification

Comparative Characteristics of Gold-Gold and Gold-Silver Nanogaps Probed by Raman Scattering Spectroscopy of 1,4-Phenylenediisocyanide

Contact Info

Product

Resources

About

Density functional investigation of the interaction of acetone with small gold clusters

Cited by 58 publications

References 37 publications

Effect of Ligands on the Geometric and Electronic Structure of Au13 Clusters

Effect of Ligands on the Geometric and Electronic Structure of Au13 Clusters

Surface-Enhanced Raman Scattering: A Powerful Tool for Chemical Identification

Comparative Characteristics of Gold-Gold and Gold-Silver Nanogaps Probed by Raman Scattering Spectroscopy of 1,4-Phenylenediisocyanide

Contact Info

Product

Resources

About

Effect of Ligands on the Geometric and Electronic Structure of Au₁₃ Clusters

Effect of Ligands on the Geometric and Electronic Structure of Au₁₃ Clusters