A modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calcu...A modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calculated parameters.The method could be used to calculate the atomic parameters in different enviroments. Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were known by the calculation, the method in fact can be extended to the calculation of various atomic structural parameters. In addition, the calculation could be carried out by a micro-computer, it is time-saving, and the calculation results are comparable with those from the ab initio method.展开更多
MXene has garnered widespread recognition in the scientific com-munity due to its remarkable properties,including excellent thermal stability,high conductivity,good hydrophilicity and dispersibility,easy processabilit...MXene has garnered widespread recognition in the scientific com-munity due to its remarkable properties,including excellent thermal stability,high conductivity,good hydrophilicity and dispersibility,easy processability,tunable surface properties,and admirable flexibility.MXenes have been categorized into different families based on the number of M and X layers in M_(n+1)X_(n),such as M_(2)X,M_(3)X_(2),M_(4)X_(3),and,recently,M_(5)X_(4).Among these families,M_(2)X and M_(3)X_(2),par-ticularly Ti_(3)C_(2),have been greatly explored while limited studies have been given to M_(5)X_(4)MXene synthesis.Meanwhile,studies on the M_(4)X_(3)MXene family have developed recently,hence,demanding a compilation of evaluated studies.Herein,this review provides a systematic overview of the latest advancements in M_(4)X_(3)MXenes,focusing on their properties and applications in energy storage devices.The objective of this review is to provide guidance to researchers on fostering M_(4)X_(3)MXene-based nanomaterials,not only for energy storage devices but also for broader applications.展开更多
A new method DV-X_α-HF is proposed. The DV-X_α-HF study of the cluster (BeCrO_6)~7-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D_q and charge tra...A new method DV-X_α-HF is proposed. The DV-X_α-HF study of the cluster (BeCrO_6)~7-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D_q and charge transfer transition energy are given. The DV-X_α-HFmethod is also generalized to the multiplet calculation and configuration mixture. The calcu-lated values are in good agreement with the absorption spectrum experiments of laser crystalalexandrite. It is obvious that the combination of DV-X_α wavefunction and double-electronoperator will probably provide a simple and effective method for the multiplet calculationof clusters.展开更多
文摘A modified Xα-SCF method is proporsed for calculating atomic structure parameters of a molecule and further characterization or calculation of some other properties of a molecule could be performed based on the calculated parameters.The method could be used to calculate the atomic parameters in different enviroments. Since the basic parameters as wavefunctions, radial distribution functions and scattering factors were known by the calculation, the method in fact can be extended to the calculation of various atomic structural parameters. In addition, the calculation could be carried out by a micro-computer, it is time-saving, and the calculation results are comparable with those from the ab initio method.
基金supported by the Hong Kong Research Grants Council(Project Number CityU 11218420)the Deanship of Scientific Research at King Khalid University Saudi Arabia for funding through research groups program under Grant Number R.G.P.2/593/44.
文摘MXene has garnered widespread recognition in the scientific com-munity due to its remarkable properties,including excellent thermal stability,high conductivity,good hydrophilicity and dispersibility,easy processability,tunable surface properties,and admirable flexibility.MXenes have been categorized into different families based on the number of M and X layers in M_(n+1)X_(n),such as M_(2)X,M_(3)X_(2),M_(4)X_(3),and,recently,M_(5)X_(4).Among these families,M_(2)X and M_(3)X_(2),par-ticularly Ti_(3)C_(2),have been greatly explored while limited studies have been given to M_(5)X_(4)MXene synthesis.Meanwhile,studies on the M_(4)X_(3)MXene family have developed recently,hence,demanding a compilation of evaluated studies.Herein,this review provides a systematic overview of the latest advancements in M_(4)X_(3)MXenes,focusing on their properties and applications in energy storage devices.The objective of this review is to provide guidance to researchers on fostering M_(4)X_(3)MXene-based nanomaterials,not only for energy storage devices but also for broader applications.
文摘A new method DV-X_α-HF is proposed. The DV-X_α-HF study of the cluster (BeCrO_6)~7-is reported for the first time. The single-electron energy eigenvalues, the crystal field sep-aration parameter 10D_q and charge transfer transition energy are given. The DV-X_α-HFmethod is also generalized to the multiplet calculation and configuration mixture. The calcu-lated values are in good agreement with the absorption spectrum experiments of laser crystalalexandrite. It is obvious that the combination of DV-X_α wavefunction and double-electronoperator will probably provide a simple and effective method for the multiplet calculationof clusters.
