Size dependence of bond length and binding energy in palladium and gold clusters

1997 ◽  
Vol 101 (11) ◽  
pp. 1640-1643 ◽  
Author(s):  
Sven Krüger ◽  
Stefan Vent ◽  
Notker Rösch
Keyword(s):  
Binding Energy ◽  
Bond Length ◽  
Size Dependence ◽  
Gold Clusters

SIZE-DEPENDENT EFFECTS IN ATOMIC CLUSTERS

2020 ◽  
Author(s):  
A. S. Sharipov ◽  
◽  
B. I. Loukhovitski ◽  
Keyword(s):  
Binding Energy ◽  
Physical Properties ◽  
Size Dependence ◽  
Atomic Clusters ◽  
Energy Collision ◽  
Size Dependent

The size-dependence of different physical properties of atomic clusters (by the example of binding energy, collision diameter, and static isotropic polarizability) is discussed.

scholarly journals Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4876
Author(s):  
Shenshen Li ◽  
Jijun Xiao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Correlation Function ◽  
Binding Energy ◽  
Hydrogen Bonds ◽  
Bond Length ◽  
Pair Correlation Function ◽  
Pair Correlation ◽  
Binder Content ◽  
Polymer Bonded Explosives

In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber F2311. The binding energy between CL-20/TNT co-crystal (1 0 0) surface and F2311, pair correlation function, the maximum bond length of the N–NO2 trigger bond, and the mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that binding energy increases with increasing F2311 content. Additionally, according to the results of pair correlation function, it turns out that H–O hydrogen bonds and H–F hydrogen bonds exist between F2311 molecules and the molecules in CL-20/TNT. The length of trigger bond in CL-20/TNT were adopted as theoretical criterion of sensitivity. The maximum bond length of the N–NO2 trigger bond decreased very significantly when the F2311 content increased from 0 to 9.2%. This indicated increasing F2311 content can reduce sensitivity and improve thermal stability. However, the maximum bond length of the N–NO2 trigger bond remained essentially unchanged when the F2311 content was further increased. Additionally, the calculated mechanical data indicated that with the increase in F2311 content, the rigidity of CL-20/TNT based PBXs was decrease, the toughness was improved.

scholarly journals The mechanism of Co oxyhydroxide nano-islands deposited on a Pt surface to promote the oxygen reduction reaction at the cathode of fuel cells

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44719-44727
Author(s):  
Jinghao Lu ◽  
Libin Yang ◽  
Wei Guo ◽  
Songtao Xiao ◽  
Lingyu Wang ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Binding Energy ◽  
Oxygen Reduction Reaction ◽  
Bond Length ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Band Center ◽  
Orr Activity ◽  
Positive Effect

The Pt–OCoOH structure has a positive effect on the ORR; the bond length, binding energy and d-band center were investigated to explain the improved ORR activity.

Size dependence of gold clusters with precise numbers of atoms in aerobic oxidation of d-glucose

Nanoscale ◽  
2017 ◽  
Vol 9 (43) ◽  
pp. 16879-16886 ◽  
Author(s):  
Junying Zhang ◽  
Zhimin Li ◽  
Jiahui Huang ◽  
Chao Liu ◽  
Feng Hong ◽  
...  
Keyword(s):  
Size Dependence ◽  
Aerobic Oxidation ◽  
Gold Clusters

Size-dependence is an important factor in gold nanocatalysis.

Size Dependence of the 2p3/2 and 3d5/2 Binding Energy Shift of Ni Nanostructures: Skin-Depth Charge and Energy Trapping

2009 ◽  
Vol 113 (25) ◽  
pp. 10939-10946 ◽  
Author(s):  
Yi Sun ◽  
J. S. Pan ◽  
J. G. Tao ◽  
Y. G. Nie ◽  
C. H. A. Huan ◽  
...  
Keyword(s):  
Binding Energy ◽  
Size Dependence ◽  
Energy Shift ◽  
Skin Depth ◽  
Energy Trapping ◽  
Binding Energy Shift

Size dependence of the structures and energetic and electronic properties of gold clusters

2007 ◽  
Vol 126 (8) ◽  
pp. 084505 ◽  
Author(s):  
Xi-Bo Li ◽  
Hong-Yan Wang ◽  
Xiang-Dong Yang ◽  
Zheng-He Zhu ◽  
Yong-Jian Tang
Keyword(s):  
Electronic Properties ◽  
Size Dependence ◽  
Gold Clusters

Correlation and size dependence of the lattice strain, binding energy, elastic modulus, and thermal stability for Au and Ag nanostructures

2011 ◽  
Vol 109 (7) ◽  
pp. 074319 ◽  
Author(s):  
X. J. Liu ◽  
Z. F. Zhou ◽  
L. W. Yang ◽  
J. W. Li ◽  
G. F. Xie ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Elastic Modulus ◽  
Binding Energy ◽  
Size Dependence ◽  
Lattice Strain

Accurate ab initio Calculations of Methane Dimer Interaction Energies and Molecular Dynamics Simulation of Fluid Methane

2009 ◽  
Vol 1177 ◽  
Author(s):  
Arvin Huang-Te Li ◽  
Sheng Der Chao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binding Energy ◽  
Ab Initio ◽  
Bond Length ◽  
Dynamics Simulation ◽  
Basis Set ◽  
Basis Sets ◽  
Equilibrium Bond Length ◽  
Basis Size

AbstractIntermolecular interaction potentials of the methane dimers have been calculated for 12 symmetric conformations using the Hartree-Fock (HF) self-consistent theory, the second-order M�ller-Plesset (MP2) perturbation theory, and the coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) theory. The HF calculations yield unbound potentials largely due to the exchange-repulsion interaction. In MP2 and CCSD(T) calculations, the basis set effects on the repulsion exponent, the equilibrium bond length, the binding energy, and the asymptotic behavior of the calculated intermolecular potentials have been thoroughly studied. We have employed basis sets from the Slater-type orbitals fitted with Gaussian functions, Pople�s medium size basis sets to Dunning�s correlation consistent basis sets. With increasing basis size, the repulsion exponent and the equilibrium bond length converge at the 6-31G** basis set and the 6-311++G(2d, 2p) basis set, respectively, while a large basis set (aug-cc-pVTZ) is required to converge the binding energy at a chemical accuracy (˜0.01 kcal/mol). We used the BSSE corrected results that systematically converge to the destined potential curve with increasing basis size. The binding energy calculated and the equilibrium bond length using the CCSD(T) method are close to the results at the basis set limit. For molecular dynamics simulation, a 4-site potential model with sites located at the hydrogen atoms was used to fit the ab initio potential data. This model stems from a hydrogen-hydrogen repulsion mechanism to explain the stability of the dimer structure. MD simulations using the ab initio PES show good agreement on both the atom-wise radial distribution functions and the self-diffusion coefficients over a wide range of experimental conditions.

Chemical Reactions in Ionic Molecular Aggregates. An ab initio and R2PI-Study of the Halogenbenzene/Ammonia System

2000 ◽  
Vol 214 (11) ◽  
Author(s):  
P.A. Günther ◽  
M. Oppel ◽  
Helmut Baumgärtel
Keyword(s):  
Binding Energy ◽  
Ab Initio ◽  
Charge Distribution ◽  
Chemical Reactions ◽  
Size Dependence ◽  
Molecular Aggregates

The structure, charge distribution and intermolecular binding energy of stable neutral and ionic aggregates of m-difluorobenzene and m-fluorochlorobenzene with one and two ammonia molecules are calculated on the MP2/6-31 G** level. The R2PI spectra of m-difluorobenzene/ammonia aggregates are reported. The origin of the size dependence of chemical reactions observed in the ionic aggregates is discussed.

Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect

2014 ◽  
Vol 53 (16) ◽  
pp. 8700-8707 ◽  
Author(s):  
Hitoshi Fukui ◽  
Shota Takamuku ◽  
Taishi Yamada ◽  
Kotaro Fukuda ◽  
Taku Takebayashi ◽  
...  
Keyword(s):  
Bond Length ◽  
Size Dependence ◽  
Open Shell ◽  
Bond Length Alternation ◽  
One Dimensional ◽  
Alternation Effect
Sign in / Sign up

Export Citation Format

Share Document