Papers by Keyword: Binding Energy

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Authors: Bing Bing Fan, Hai Long Wang, Li Guan, De Liang Chen, Rui Zhang
Abstract: Using the density functional theory method, we have characterized the geometrical structures and adsorption energy of water clusters adsorption on graphite surface. When one water molecule inter- acts with graphite surface, one of the H-O bonds formed hydrogen-bond with carbon atom in graphite sheet; in the two water molecules structure, the linear dimmer nearly parallel to the graphite surface, and also formed the hydrogen-bond; when the number of water molecules increased to six, all the H-O bond that point to the graphite surface has formed Hydrogen-bond with it. The binding energy of the water clusters with a graphite surface depends only on the number of water molecules that form hydrogen bond.
Authors: Duc Nguyen-Manh
Abstract: Ab-initio calculations have been performed to investigate systematically defect-impurity interaction in Tungsten and other bcc transition metals. It is found that the most stable configuration of C and N atoms is the octahedral interstitial site whereas O and H atoms are located in the tetrahedral configuration. For the particular case of bcc-W, the binding energies formed by the carbon and nitrogen atoms located at octahedral sites, and mono-vacancy on a nearest neighbor site are very large, 1.39 eV and 1.91 eV, respectively. Implication of these results of diffusion of point defects in tungsten is discussed and compared with the case of bcc-Fe.
Authors: Mei Yan Yu, Wan Xia Wang, Shou Gang Chen
Abstract: The bond length, average binding energy, magnetic moment per atom and the ionic potential of Nin (2-13) clusters were calculated in detail. The variations of magnetic moment per atom and the ionic potential agree well with experimental data. Theoretical results show that BPW91/Lanl2dz method is the best method and basis set for nickel clusters research, respectively. The ground state configurations and electronic structure properties of Nin (2-13) clusters were investigated using the BPW91/LanL2DZ level of DFT method. Through the molecular orbital, we could explain the paramagnetic and diamagnetic to the influence of the magnetic moment after different nickel cluster molecular hybridization.
Authors: A Qing Chen, Qing Yi Shao, Li Wang
Abstract: The controllable hydrogen storage on single wall carbon is studied by using the first principle based on density functional theory (DFT). It concludes that the adsorption of hydrogen on the bare distorted single carbon nanotubes (SWNTs) can be enhanced dramatically when the single wall carbon nanotubes are rotated along the tubs axis and depend on radius of SWNTs. The binding energy decreases as the radius increase.
Authors: Véronique Massardier-Jourdan, E. Le Patézour, F. Thiery, N. Lavaire, Jacques Merlin
Abstract: In Fe-C-Mn steels, the carbon atoms in solution can be either completely free in the iron matrix or in interaction with manganese atoms. In this context, a methodology based on the combined use of thermoelectric power and internal friction measurements was developed in order to evaluate quantitatively these two populations of carbon atoms. This methodology was used to determine the binding energy of the C-Mn dipoles and to follow the precipitation kinetics of the two populations of carbon atoms and/or their segregation kinetics to the dislocations during an isothermal treatment. Lastly, the influence of each population of carbon atoms on the strain aging of extra-mild steels was discussed.
Authors: Chang Ning Peng, Xing Rong Zheng
Abstract: Based on the First-principles and the method of quantum chemistry calculations, using the B3LYP method and 6-31G basis set of the density functional theory (DFT), the configurations and binding energy of Nen (n=2~36) clusters are calculated and studied theoretically after the calculation of geometry optimization. By changing the atomic number n of the Nen (n=2~36) clusters, it obtained that the stable structures, the binding energy and HOMO - LUMO energy gap of the Nen (n=2~36) clusters under the same ideal conditions, and summarizes the change rule of the stable configurations, the binding energy and the average bond length of the Nen (n=2~36) clusters.
Authors: Xiu Lin Zeng, Xue Hai Ju
Abstract: The density functional method of wB97xD in combination of 6-31+G** basis set was applied to the study of the heterodimers between hexahydro-1,3,5-trinitro-1,3,5-triazine and water. Three stable dimers were located. The binding energies have been corrected for the zero-point vibrational and basis set superposition errors. The largest corrected binding energy is 26.21 kJ/mol. Natural bond orbital analyses and frequency calculations were performed on each optimized structure. The thermodynamic properties of enthalpies, entropies and Gibbs free energies in the dimerization process were presented.
Authors: C.I. Harris, Bo Monemar, P.O. Holtz, M. Sundaram, J.L. Merz, A.C. Gossard
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