Vanadium oxide clusters VxOy^q（x≤8, q=0, ±1） are classified according to the oxidation index （△=2y＋q-5x） of each cluster. Density functional calculations indicate that clusters with the same oxidation inde...Vanadium oxide clusters VxOy^q（x≤8, q=0, ±1） are classified according to the oxidation index （△=2y＋q-5x） of each cluster. Density functional calculations indicate that clusters with the same oxidation index tend to have similar bonding characters, electronic structures, and reactivities. This general rule leads to the findings of new possible ground state struc- tures for V206 and V3O6＋ clusters. This successful application of the classification method on vanadium oxide clusters proves that this method is very effective in studying the bonding properties of early transition metal oxide clusters.展开更多
A series of lanthanide complexes LnCl_3·L(Ln=La,Pr,Nd;L=15-C-5 or 18-C-6)have been synthesized and their molecular configuration,electronic structure and bond character have been studied by XPS and quantum chemic...A series of lanthanide complexes LnCl_3·L(Ln=La,Pr,Nd;L=15-C-5 or 18-C-6)have been synthesized and their molecular configuration,electronic structure and bond character have been studied by XPS and quantum chemical calculation.The calculated results are in good agreement with that obtained in the experiments.Three Cl atoms are on the same side of Ln in LnCl_3·15-C-5 and the crown ring on the other side.forming a complex molecule with coordination number 8.LnCl_3·15-C-5 is easily hygroscopic in air because of its unsaturated coordination,which differs sharply from the stable Ln(NO_3)_3·15-C-5 com- plex of coordination number 11.The HOMO and neighboring occupied MOs are composed of Cl 3p and O2p, and the LUMO and neighboring unoccupied MOs are composed of Ln orbitals.The level structure easily pro- duces Ln3d satellite in XPS caused by L→Ln charge transfer transition.Due to the coordination,the absolute values of the charge are decreased at Ln and O atoms,but increased at Cl atoms,which is in agreement with XPS results.展开更多
Spherical Nb–20Si–24Ti–2Cr–2Al pre-alloyed powders were processed by selective laser melting（SLM） on Ti6Al4V substrates with different energy densities. A series of single tracks and single layers were produced ...Spherical Nb–20Si–24Ti–2Cr–2Al pre-alloyed powders were processed by selective laser melting（SLM） on Ti6Al4V substrates with different energy densities. A series of single tracks and single layers were produced using different processing parameters, including powder size, laser power, scanning speed and hatch distance. Results showed that the pre-alloyed powders ranging from 45 to 75 lm were more applicable to SLM with less balling tendency, in comparison with those between 75 and 180 lm. The increase in linear energy density（LED） resulted in the decrease in contact angle and the increase in the width of single track as well as its penetration depth into the substrate. Smaller hatch distance leaded to a larger remelted part of the former track and a higher volumetric laser energy density. With a thickness of 75.6 lm, an interfacial intermediate layer, enriched in Ti and depleted in Nb, Si, Cr and Al, was formed between the SLM part and the Ti6Al4V substrate. The mechanisms of the elimination of balling phenomenon by employing a higher LED and the interfacial bonding characteristics between Nb–Si-based alloys via SLM and the Ti6Al4V substrate were discussed.展开更多
基金This work was supported by the Hundred Talents Fund of the Chinese Academy of Sciences and the National Natural Science Foundation of China （No.20803083 and No.20933008）.
文摘Vanadium oxide clusters VxOy^q（x≤8, q=0, ±1） are classified according to the oxidation index （△=2y＋q-5x） of each cluster. Density functional calculations indicate that clusters with the same oxidation index tend to have similar bonding characters, electronic structures, and reactivities. This general rule leads to the findings of new possible ground state struc- tures for V206 and V3O6＋ clusters. This successful application of the classification method on vanadium oxide clusters proves that this method is very effective in studying the bonding properties of early transition metal oxide clusters.
文摘A series of lanthanide complexes LnCl_3·L(Ln=La,Pr,Nd;L=15-C-5 or 18-C-6)have been synthesized and their molecular configuration,electronic structure and bond character have been studied by XPS and quantum chemical calculation.The calculated results are in good agreement with that obtained in the experiments.Three Cl atoms are on the same side of Ln in LnCl_3·15-C-5 and the crown ring on the other side.forming a complex molecule with coordination number 8.LnCl_3·15-C-5 is easily hygroscopic in air because of its unsaturated coordination,which differs sharply from the stable Ln(NO_3)_3·15-C-5 com- plex of coordination number 11.The HOMO and neighboring occupied MOs are composed of Cl 3p and O2p, and the LUMO and neighboring unoccupied MOs are composed of Ln orbitals.The level structure easily pro- duces Ln3d satellite in XPS caused by L→Ln charge transfer transition.Due to the coordination,the absolute values of the charge are decreased at Ln and O atoms,but increased at Cl atoms,which is in agreement with XPS results.
基金supported financially by the National Natural Science Foundation of China (Nos. 51471013 and 51571004)
文摘Spherical Nb–20Si–24Ti–2Cr–2Al pre-alloyed powders were processed by selective laser melting（SLM） on Ti6Al4V substrates with different energy densities. A series of single tracks and single layers were produced using different processing parameters, including powder size, laser power, scanning speed and hatch distance. Results showed that the pre-alloyed powders ranging from 45 to 75 lm were more applicable to SLM with less balling tendency, in comparison with those between 75 and 180 lm. The increase in linear energy density（LED） resulted in the decrease in contact angle and the increase in the width of single track as well as its penetration depth into the substrate. Smaller hatch distance leaded to a larger remelted part of the former track and a higher volumetric laser energy density. With a thickness of 75.6 lm, an interfacial intermediate layer, enriched in Ti and depleted in Nb, Si, Cr and Al, was formed between the SLM part and the Ti6Al4V substrate. The mechanisms of the elimination of balling phenomenon by employing a higher LED and the interfacial bonding characteristics between Nb–Si-based alloys via SLM and the Ti6Al4V substrate were discussed.
