• 不 限
  • 期刊论文
  • 硕博论文
  • 会议论文
  • 报 纸
  • 英文论文
  2. 您的位置
  3. 首页
  4. 会议论文
  5. Density functional theory study on the magnetic properties of Gd2Zn2 complexes with carbonato-bridge

Density functional theory study on the magnetic properties of Gd2Zn2 complexes with carbonato-bridge

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：cyh
【摘 要】
：
　　The magnetic properties of Gd2Zn2 complexes were investigated under the level of B3LYP/TZV(a combination of SARC basis set incorporating DHK2 relativistic e
【作 者】
：
Shuchang Luo Yu Zhang 
【机 构】
：
SchoolofChemicalEngineering,GuizhouUniversityofEngineeringScience,Bijie551700,P.R.China
【出 处】
：
2016年理论与高性能计算化学国际会议(International Conference on Theoretical
【发表日期】
：
2016年1期
【关键词】
：
DFT-BS Magnetic property Gd2Zn2 complexes magnetic coupling constant 
下载到本地 , 更方便阅读
下载此文 赞助VIP
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
　　The magnetic properties of Gd2Zn2 complexes were investigated under the level of B3LYP/TZV(a combination of SARC basis set incorporating DHK2 relativistic effect for the GdⅢ ions).The results showed that the superexchange interaction between the two magnetic centers was implemented by carbonato-bridged oxygen and there existed relatively strong orbital interactions between the two magnetic centers.
其他文献
Theoretical study of porphyrins and mental-free dyes for high performance dye-sensitized solar cells
　　Two kinds of sensitizers were designed by modifying the auxiliary acceptors for the potential use in dye-sensitized solar cells(DSSCs).For the porphyrins,tw
会议
porphyrinsmetal-free sensitizerscyclopentadithiopheneauxiliary acceptorhigh
Influence of AlN(0001)surface reconstructions on wettability of AlAlN interfacean ab initio study
　　Influence of AlN(0001)surface reconstructions on wettability of Al/AlN interface was theoretically studied by first-principle calculation.Two(22)surface rec
会议
Mechanistic Study of Complex Organic Reactions Based on Density Functional Theory Calculations
　　The complicated mechanism of organic reactions makes the scientific research interesting and challenging.Meanwhile,it also results in many side reactions,wh
会议
Theoretical Investigation of an Ultrastable 1D-Infinite Monatomic Mixed Valence Gold Wire with Excel
　　Gold nanowires have attracted considerable attention owing to their potential applications in meso-scopic research and nano-devices.However,monatomic Au lon
会议
Metal corroleGold nanowiresExcellent conductivityDensity functional theory
Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2(110)surface with enhanced a
　　Photocatalytic hydrogen sulfide(H2S)splitting by titanium dioxide(TiO2)is an eco-friendly way to eliminate H2S,[1-3] moreover obtain clean energy H2 [4,5] a
会议
TiO2 (110)Oxygen vacanciesH2S adsorptionH2S dissociationDFT
Six-dimensional quantum dynamics of dissociative chemisorption of H2D2 on Co(0001)and Ag(111)on glob
　　Recently,we developed two accurate six-dimensional global potential energy surfaces(PESs)for the dissociative chemisorption of H2 on the rigid Co(0001)and A
会议
Ag-Ag2S NanoprismsStructural vs Plasmonic Evolution
　　Recently,Ag-Ag2S hybrid nanostructures have attracted a great deal of attention due to their enhanced chemical and thermal stability,in addition to their mo
会议
sulfidation reactionmetal-semiconductor hybrid nanoprismdiscrete dipole approx
Generalized Energy-Based Fragmentation Approach for the Ground and Excited States of Large Systems
　　We have extended the generalized energy-based fragmentation(GEBF)approach[1-2] to the explicitly-correlated F12 ground-state calculations and localized exci
会议
generalized energy-based fragmentation approachlocalized excited statestime-de
Theoretical Studies of CO+OH and CO+OH-H2O Reactions
　　The oxidation of CO by OH(R1)is considered to be the second most important reaction in combustion chemistry.Water molecule(H2O)is an efficient third body(M)
会议
HOCOH2O-HOCOM06-2X/aug-cc-pVDZdirect dynamics simulations
First principles study on the adsorption of CO2 on the M2CO3 surface(M=Na or K)
　　Alkali carbonate is a promising adsorption for CO2 releasing from coal-fired power plants.However,there is lack of theoretical study focusing on the carboni
会议
density functional theoryM2CO3(001)adsorptionLangmuir-Hinshelwood modelEley-