Improved ReaxFF Force Field Parameters for Au–S–C–H Systems

Bae, Gyun‐Tack; Aikens, Christine M.

doi:10.1021/jp405992m

Cited by 40 publications

(55 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…182 A new potential parameterized using the DFT data made it possible to solve the problem and correctly describe the structure of the fragment in question. 183 Thus, molecular dynamics methods combined with DFT data (QM/MM) can be successively used in structure elucidation of the Au n (SR) m clusters. In particular, the accuracy of the QM/MM calculations of interatomic distances in the Au 25 (SR) 18 and Au 38 (SR) 24 In the text below we will discuss specific features of the cluster structures in the order of increasing number of gold atoms in the context of the superatom theory, the structure of the cluster core, the nature of the Au7S bond and the mechanism of formation of the 7SR7Au7SR7`staple' units.…”

Section: Methods For Determination Of the Structure And Propertiementioning

confidence: 99%

Ligand-protected gold clusters: the structure, synthesis and applications

Пичугина¹,

Кузьменко²,

Shestakov³

2015

Russ. Chem. Rev.

View full text Add to dashboard Cite

Section: Methods For Determination Of the Structure And Propertiementioning

confidence: 99%

Ligand-protected gold clusters: the structure, synthesis and applications

Пичугина¹,

Кузьменко²,

Shestakov³

2015

Russ. Chem. Rev.

View full text Add to dashboard Cite

“…35 This is an example of what is termed a "reactive force field" because it accounts for bond making/ breaking. This FF was originally developed to model TSs for hydrocarbon systems 36 but has, over the past decade, been extended to an array of organometallic species, [37][38][39][40][41][42][43][44][45][46][47] other organics, [48][49][50] and a variety of different reactions/applications. [51][52][53][54] It has also been implemented into a complete package including a user interface.…”

Section: Ground State Force Field Techniques Introductionmentioning

confidence: 99%

Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist

Pottel

Moitessier

2016

Reviews in Computational Chemistry

View full text Add to dashboard Cite

“…Ionic species so produced are accelerated by a transient and local electric field in the plume which is formed by fast electrons at the front edge of the plume. 8 On the other hand, Ti + ions formed by ionization of slow Ti atoms by electron impact at later times in the plume contribute to the lower energy peak at 47 eV.The kinetic energy of TiN + ions were peaked at 20.4 eV, which is quite small compared to that of Ti + ions. This implies that the Ti atoms with lower kinetic energies have larger reaction cross-section in the formation of TiN molecules, which are subsequently ionized in the plume.…”

mentioning

confidence: 95%

mentioning

confidence: 99%

“…Splitting of the kinetic energy distribution was clear for Ti + ions, while low energy ions formed a single peak distribution for TiN + ions. 8 The higher energy peak of Ti + ions at 103 eV stems from ions produced at an early stage of plume formation. Ionic species so produced are accelerated by a transient and local electric field in the plume which is formed by fast electrons at the front edge of the plume.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Laser Ablation of Ti in N₂Jet: Formation of TiN₂⁺

Shin¹,

Jeong²,

Kim³

et al. 2014

Bulletin of the Korean Chemical Society

View full text Add to dashboard Cite

Laser ablation of a solid target has wide applications in both science and technology. 1 In 1980s, we have witnessed the advent of the era of nanotechnology with the discovery of C 60 by laser ablation of a graphite target. 2 Besides, diverse metal and semiconductor clusters were produced by laser ablation in gas phase 3 and a variety of multi-element thin films with novel properties were realized by pulsed laser deposition (PLD). 1 In particular, laser ablation has been proved to be a powerful method to replace a typical conventional technique such as chemical vapor deposition (CVD) in the formation of metal or semiconductor nitride films. 4 When they were grown via CVD, nitride films usually showed severe nitrogen deficiency; in laser-produced plasma plume (plume, in short), nitrogen is rather easily activated, which is certainly beneficial for producing defect-free functional nitride films such as GaN, Si x N y , and TiN. Therefore, PLD has often been carried out in nitrogen atmosphere to promote reactive laser ablation to generate nitrides, which can work as precursors of nitride films. 5 In this regard, identification of chemical species in the plume is essential to establish an optimum condition to grow high-quality thin films. But detailed mass-spectral analysis of the products in the plume produced for PLD is quite rare because the typical pressure in PLD is in the range of 0.1 to 1 Torr, at which mass spectrometers are not applicable.In case of the Ti + N 2 reaction, the only result on polyatomic products comes from the study of Kushto et al.,6 who employed the matrix isolation method for the identification of TiN 2 by analyzing the infrared absorption spectra. Here, we present experimental results on the analysis of the chemical species in the plume produced by laser ablation of a Ti target in nitrogen jet by mass spectrometry. To our knowledge, this is the first direct observation of TiN 2 + . Previously, Castleman, Jr. and coworkers reported large (TiN) n + clusters generated in a laser induced plasma reactor source by time-of-flight mass spectrometry. 7 The experimental setup is depicted in Figure 1. Briefly, the experimental apparatus consists of two differentially pumped chambers: a reaction chamber and an analysis chamber. In the reaction chamber, a Ti target (20 mm in diameter, 6 mm thick) was mounted on a target holder and the target was rotated during the experiment to reduce target aging effect. A pulsed Nd:YAG (Continuum Surelite I, 1064 nm) laser operating at 10 Hz was focused onto the target surface using a lens with focal length of 25 cm to generate a plume. The laser fluence was 0.25 J/cm 2 and the spot size of the focused laser beam was 1.1 mm 2 . Synchronized with the laser pulse, a pulsed nitrogen jet with duration of 190 s was blown to the target to produce metal nitride ions in the plume via reactive laser ablation. With pulsed valve on, the pressures in the source and analysis chamber were maintained at 4.0 × 10 4 and 2.0 × 10 6 Torr, respectively. In the analysis chamber, a quad...

show abstract

Improved ReaxFF Force Field Parameters for Au–S–C–H Systems

Cited by 40 publications

References 65 publications

Ligand-protected gold clusters: the structure, synthesis and applications

Ligand-protected gold clusters: the structure, synthesis and applications

Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist

Laser Ablation of Ti in N₂Jet: Formation of TiN₂⁺

Contact Info

Product

Resources

About

Improved ReaxFF Force Field Parameters for Au–S–C–H Systems

Cited by 40 publications

References 65 publications

Ligand-protected gold clusters: the structure, synthesis and applications

Ligand-protected gold clusters: the structure, synthesis and applications

Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist

Laser Ablation of Ti in N2Jet: Formation of TiN2+

Contact Info

Product

Resources

About

Laser Ablation of Ti in N₂Jet: Formation of TiN₂⁺