Binding energy of d10 transition metals to alkenes by wave function the- ory and density functional theory. J Mol Catal A: Chem 2010, 324:80-88.Averkiev, B. B.; Zhao, Y.; Truhlar, D. G. Binding Energy of d10 Transition Metals to Alkenes by Wave Function Theory and Density ...
Total energies have been calculated and the importance of the Madelung energy has been demonstrated.doi:10.1016/0022-5088(87)90200-1Barbara SzpunarPaul StrangeW.E. WallaceElsevier B.V.Journal of the Less Common MetalsSzp:. B. Szpunar, P. Strange, and W.E. Wallace, Binding Energy and ...
A calculation and system of binding energies of metalloid atoms embedded in the host lattice of a transition metal are reported. The metalloid binding energy is determined within the framework of a theory containing a number of parameters which are known for the transition metals. The metalloid bin...
Using constant-energy molecular-dynamics simulations, we have studied the binding energies and melting behavior of Ni, Pd, Au, and Agclusters (N=2-23) on the basis of the embedded-atom model and the second-moment approximation to the tight-binding method. The results show that the applicabili...
Atomic Binding of Transition Metals on Clean Single‐Crystal Tungsten Surfaces The binding energy of single atoms of the Period‐6 transition elements on atomically perfect single‐crystal planes of tungsten was measured by utilizing ... Plummer,W E. - 《Journal of Chemical Physics》 被引量: 198...
binding energy n.the energy required to separate particles from a molecule or atom or nucleus; equals the mass defect 同义词:separation energy 双语例句 The relations of the core binding energy of bonded atoms and their molecular enviroment are discussed.讨论了键合原子内壳层结合能和它的分子环境的...
A systems approach to measuring the binding energy landscapes of transcription factors. Relative effect of extra-atomic relaxation on Auger and binding-energy shifts in transition metals and salts Core-level binding-energy shifts for the metallic elements ...
Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms ...
The binding energy versus internuclear distance has been calculated for a series of the transition-metal dimers and mixed dimers: Ni 2, NiCu, Cu 2, Ag 2, AgPd, Pd 2, Au 2, AuPt, Pt 2. The calculations were performed on a basis of the density functional theory with gradient-corrected...
Binding energy (BE) referencing is critical to the reliability of chemical analysis performed by X-ray photoelectron spectroscopy. Although the procedure is straightforward for metallic samples, no universal solution is available for insulators, wherein a build-up of positive charge during photoemission ...