【摘 要】
：
采用密度泛函理论中的局域自旋密度近似和广义梯度近似对(CoMn)n(n=1～5)团簇的几何构型进行优化、能量、频率和磁性计算,确定了团簇的基态,对其基态的磁性和电子结构进行了系
论文部分内容阅读
采用密度泛函理论中的局域自旋密度近似和广义梯度近似对(CoMn)n(n=1～5)团簇的几何构型进行优化、能量、频率和磁性计算,确定了团簇的基态,对其基态的磁性和电子结构进行了系统研究,并与相对应的一元团簇进行了结构和磁性比较.研究表明,两种方法确定的基态构型基本一致,当n=1～4时,等比CoMn二元合金团簇的几何形状仍与一元团簇相同;(CoMn)3和(CoMn)4团簇出现了磁性双稳态,显示铁磁性和反铁磁性耦合;二元CoMn合金团簇中Co、Mn原子磁性仍能保持一元Co、Mn团簇基态的磁性.
其他文献
A new polyoxovanadate cluster,[NH3(CH2)2NH2(CH2)2NH3]4[VⅤ6VⅣ12O42(PO4)](PO4)·2H2O, has been synthesized and characterized by means of elemental analysis, IR
The title compound, N′-(4-methoxybenzylidene)-2-(1 H -1,2,4-triazol-1-yl)acetohydrazide, was synthesized and its structure was confirmed by means of IR, MS, 1H
Prophyra-334 was prepared by methanol extraction and HPLC methods from marine algae (dried laver). It is a sunscreen compound that has good absorption of ultrav
The authors obtain an explicit expression of the heat kernel for the Cayley Heisenberg group of order n by using the stochastic integral method of Gaveau. Apart
A visible-light photocatalyst was prepared by calcination of the hydrolysis product of Ti(SO4 )2 with ammonia as precipitator. The color of this photocatalyst w
Allelic variation in a total of 7 microsatellites was examined between elvers of freshwater eels (Anguilla japonica and Anguilla anguilla). The number of allele
Density functional theory (DFT) has been applied to study the enantioselective reduction of 3-morpholin-4-yl-1-phenyl-1-propanone with borane catalyzed by (S)-4
Let M be an n dimensional complete Riemannian manifold satisfying the doublingvolume property and an on-diagonal heat kernel estimate. The necessary-sufficientc
By employing a fixed point theorem due to Ding, Park and Jung, some existence theorems of solutions for equilibrium problems with lower and upper bounds are pro
Via layer-by-layer assembly, the polyoxometalates of Keggin type, SiW11O39Ni(H2O)6-(SiNiW11) and SiW11O39Mn(H2O)6-(SiMnW11) were first immobilized on a 4-aminot