Cs2NaMF6(M＝Al,Ga):Cr3+ 络合分子体系局域结构和基态分裂的理论研究

采用双自旋轨道耦合系数模型并结合完全能量矩阵的方法对Cs₂NaMF₆(M=Al, Ga):Cr³⁺ 体系中Cr³⁺ 离子的基态分裂和局域结构进行了研究.通过模拟光谱和EPR谱确定了Cr³⁺ 取代 M³⁺ 形成的两种占位结构的畸变角,发现用双自旋轨道耦合系数模型与单自旋轨道耦合系数模型计算出的畸变角Δθ存在较大的差异.这表     

Cr4+ :Ca2 GeO4激光晶体生长及结构表征

采用助熔剂法,以CaCl₂为助熔剂,生长Cr⁴⁺ :Ca₂GeO₄新型近红外可调谐激光晶体.通过X射线衍射(XRD)、激光Raman光谱、X射线光电子能谱(XPS)等方法对晶体进行结构表征.结果表明,得到的晶体为单斜晶系镁橄榄石结构的低温γ-Cr⁴⁺ :Ca₂GeO₄单晶,晶格参数为a=5.3209 (1 =0.1 nm)     

双层反铁磁体K3 Cu2 F7 中轨道序驱动的自旋二聚化

基于自旋-轨道-晶格Hamilton量,应用团簇自洽场方法,研究了双层钙钛矿结构材料K₃Cu₂F₇基态的晶格、磁及轨道结构,发现近孤立的双层的对称破缺和Jahn-Teller晶格畸变使得Cu²⁺离子在每层内交替占据 z²-x²〉/ z²-y²〉轨道,进而导致双层的层间表现为强的反铁磁耦合,层内为弱的铁磁耦合.强反铁磁耦合导致层间     

氧掺杂碳气体扩散电极用于电催化产活性氧抗菌防污研究

过氧化氢(H₂O₂)等活性氧(ROS)物质因具有绿色高效的特点,在废水处理、杀菌消毒等领域受到研究者广泛关注。利用电催化生成H₂O₂是一种实时提供活性氧物质的有用方法。然而,目前报道的大多数高性能催化材料都是粉体形式,不便于在实际场景中的应用。因此,制备可直接应用的电极材料显得尤为重要。本研究利用喷涂-热解的制备方法,制备了高活性氧催化活性的氧化炭黑(O−CB)/多孔碳毡电极,通过聚四氟乙烯(PTFE)的修饰优化电极表面的氧气传质,成功制备氧掺杂碳气体扩散电极。研究结果表明,O−CB/PTFE-5 wt%电极具有最高的催化性能,其合成H₂O₂的速率达27.19 mg·L^-1(mg catalyst)^-1·cm^-1·h^-1。海洋典型污损微生物假单胞菌(Pseudomonas sp.)的抗菌实验表明,该电极电催化作用60 min产生的活性氧对Pseudomonas sp.的杀菌率可达到97.69%,作用120 min的杀菌率可达到99.99%。     

类钠Ni17+离子双电子复合过程理论研究

使用基于相对论多组态方法的FAC程序,研究了类钠Ni¹⁷⁺(3s)离子通过双激发态Ni¹⁶⁺(3pnl,3dnl)(Δn=0激发)的双电子复合过程,得到了态选择的双电子复合截面和速率系数,并与文献中的实验和理论数据进行了对比.结果发现,计算通过3p_3/210l和3p_1/211l共振态的双电子复合积分截面在实验误差范围内与实验测量     

密度泛函理论对ZrnPd团簇结构和性质的研究

用B3LYP/LANL2DZ方法对Zr_nPd(n =1—13)团簇的平衡几何结构、能量、频率、电子性质和磁性进行了计算.研究表明,Pd原子位于表面的异构体更为稳定,其中Zr₇Pd,Zr₁₂Pd团簇稳定性高,是幻数团簇;此外,相对于Zr_nCo与Zr_nFe团簇,Zr_nPd团簇参与化学反应的能力较弱,化学稳定性更     

钪原子的自电离里德伯能级3d4s(1 D2)nf2 D3/2,3d4s(1 D2)nf2 F5/2和3d4s(1 D2)np2 D3/2的理论研究

在多通道量子亏损理论框架下,利用相对论多通道理论,分别在冻结实近似和考虑偶极极化下计算钪原子的J^π=(3/2)^-,(5/2)^-的三个收敛于 3d4s(¹D₂)的自电离里德伯系列的能级.对3d4s(¹D₂)np²D_3/2和3d4s(¹     

亚热带珊瑚礁海域枯水季pCO2的分布特征及CO2汇源转换机制-以深圳杨梅坑海域为例

由于存在极高的初级生产和高效的碳代谢速率, 珊瑚礁海域二氧化碳(CO₂)的汇/源属性仍存有争议。为明晰中国典型珊瑚礁海域CO₂的汇源属性及驱动因素, 作者基于2022年11月(秋季)和2023年2月(冬季)在深圳杨梅坑海域的调查结果并结合室内培养实验所获得的数据, 探究了枯水季节典型亚热带珊瑚礁海水二氧化碳分压(pCO₂)的分布特征及主要控制机制。结果表明, 调查期间pCO₂的变化较大, 其范围为233.3~465.3 μatm。秋季表现为大气CO₂的汇, CO₂吸收通量为1.66±0.41 mmol C/(m²/d);冬季表现为大气CO₂的弱源, 其释放通量为0.36±0.17 mmol C/(m²/d)。调查期间(枯水季)杨梅坑海域受淡水输入的影响较小, 季节性温度影响下的生物过程是驱动pCO₂变化的关键因素, 其贡献pCO₂总变化量的73.6%(表层)和66.5%(底层)。其中, 浮游植物光合作用的季节差异是导致海水CO₂汇源转变的主要成因, 而微生物呼吸作用的影响甚微。相比较, 物理过程(CO₂海-气交换、温度和盐度变化)对pCO₂的影响相对较小, 其作用结果远低于生物过程。此外, 珊瑚的代谢活动对杨梅坑局部海域pCO₂分布产生一定影响, 造成礁区pCO₂值高于非礁区。因此, 海气CO₂通量估算中不能忽视局部海域珊瑚代谢作用的影响。     

阻挫三角反铁磁AgCrO2螺旋自旋序的第一性原理研究

基于密度泛函理论的广义梯度近似(GGA)和投影缀加波(PAW)方法,分别从共线和非共线磁性结构出发,研究了自旋阻挫三角反铁磁AgCrO₂的基态、磁性以及电子结构,从理论计算的角度给出了基态磁性结构.计算结果表明:AgCrO₂具有120°螺旋自旋序反铁磁基态,其自旋螺旋面平行于(110)面或(11 0)面;由于Cr离子间的自旋几何阻挫,导致沿晶体的a,b和a+b方向上均形成了螺旋自旋转动角为120°的相互平行的螺旋自旋链;     

Er3+/Yb3+共掺TeO2-WO3-Bi2O3玻璃的光谱性质和上转换发光

本文制备了Er³⁺/Yb³⁺共掺TeO₂-WO₃-Bi₂O₃(TWB)玻璃. 测试和分析了样品的吸收光谱、荧光光谱及上转换发光. 用Judd-Oflet(J-O)理论计算了Er³⁺在玻璃样品中的光谱强度参数,随着Bi₂O₃含量的增加,Ω₂增加,Ω₄     

相变存储材料Ge1Sb2Te4和Ge2Sb2Te5薄膜的结构和电学特性研究

采用射频磁控溅射方法制备了两种用于相变存储器的Ge₁Sb₂Te₄和Ge₂Sb₂Te₅相变薄膜材料,对其结构、电学输运性质和恒温下电阻随时间的变化关系进行了比较和分析.X射线衍射(XRD)和原子力显微镜(AFM)的结果表明:随着退火温度的升高,Ge₁Sb₂Te₄薄膜逐步晶化,由非晶态转变为多晶态,表面出现均匀的、     

The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2

The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N₂@C₆₀)₂. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N₂ molecules.     

Sr掺杂Eu1-xSrxMnO3体系的磁相变以及输运特性研究

对Eu_1-xSr_xMnO₃ (ESMO, x=0—1)体系的结构和磁性进行了系统的研究,结果表明Sr的掺入使EuMnO₃反铁磁母体的磁结构发生巨大的变化.通过磁化和电输运测量,深入探讨了高掺杂浓度Eu_0.4Sr_0.6MnO₃和Eu_0.3Sr_0.7MnO_{3相似文献}   

BaFe0.4 Sn0.6 O3 /BaBiO3负温度系数复合热敏陶瓷阻抗分析

以BaBiO₃为导电相,BaFe_0.4Sn_0.6O₃为高阻相,采用固态反应法制备了不同BaBiO₃含量的BaFe_0.4Sn_0.6O₃/BaBiO₃负温度系数(NTC)热敏复合陶瓷.为获得在渗流阈值(即BaBiO₃含量为12 mol%)前后复合陶瓷的内部导电机理,对复合陶瓷进行了阻抗分析.分     

Distributions and air-sea fluxes of CO2 in the summer Bering Sea

The 3rd Chinese National Arctic Research Expedition(CHINARE–Arctic III) was carried out from July to September in 2008. The partial pressure of CO2(pCO2) in the atmosphere and in surface seawater were determined in the Bering Sea during July 11–27, 2008, and a large number of seawater samples were taken for total alkalinity(TA) and total dissolved inorganic carbon(DIC) analysis. The distributions of CO2 parameters in the Bering Sea and their controlling factors were discussed. The pCO2 values in surface seawater presented a drastic variation from 148 to 563 μatm(1 μatm = 1.013 25×10-1 Pa). The lowest pCO2 values were observed near the Bering Sea shelf break while the highest pCO2 existed at the western Bering Strait. The Bering Sea generally acts as a net sink for atmospheric CO2 in summer. The air-sea CO2 fluxes in the Bering Sea shelf, slope, and basin were estimated at-9.4,-16.3, and-5.1 mmol/(m2·d), respectively. The annual uptake of CO2 was about 34 Tg C in the Bering Sea.     

Effects of high-pressure heat treatment on the solid-state phase transformation and microstructures of Cu61.13Zn33.94Al4.93 alloys

The phase transformation activation energy of the Cu_61.13Zn_33.94Al_4.93 alloys, which were treated at 4 GPa and 700 °C for 15 minutes, was calculated by means of differential scanning calorimetry curves obtained at various heating and cooling rates. Then, the effects of high-pressure heat treatments on the solid-state phase transformation and the microstructures of Cu_61.13Zn_33.94Al_4.93 alloys were investigated. The results show that high-pressure heat treatments can refine the grains and can change the preferred orientation from (111) to (200) of α phase. Compared with the as-cast alloy, the sample with high-pressure heat treatment has finer grains, lower β' → β and β → β ' transformation temperature and activation energy. Furthermore, we found that high cooling rate favours the formation of fine needle-like α phase in the range of 5--20 °C/min.     

Magnetostriction of Fe81Ga19 oriented crystals

The effect of the orientation on the magnetostriction in Fe₈₁Ga₁₉ alloy has been investigated experimentally and theoretically. The Fe₈₁Ga₁₉ [001] and [110] oriented crystals were prepared and the magnetostriction was measured under different pre-stress. The saturation magnetostriction of the [001] oriented crystal increases from 170×10^-6 to 330×10^-6 under the pre-stress from 0 to 50 MPa. The [110] oriented crystal has a saturation magnetostriction from 20×10^-6 to 140×10^-6 with the compressive pre-stress from 0 to 40 MPa. The magnetostriction of [001] and [110] oriented crystals has been simulated based on the phenomenological theory. The domain rotation path has been determined and the resultant magnetostriction calculated under different pre-stress. The experimental and simulated results both show that the [001] oriented crystal exhibits better magnetostriction than [110] oriented crystal. The enhancement of the saturation magnetostriction by the compressive pre-stress in the [110] oriented crystal is higher than that in the [001] oriented crystal.     

纳米 Fe2O3-SnO2 光催化降解海水养殖废水中的氨氮

通过共沉淀法制备纳米Fe_2O_3-SnO_2光催化剂,采用XRD、SEM等测试手段对其进行形貌、物象、粒径一系列的表征,研究结果显示制得的催化剂仍保持纯SnO_2四方金红石型结构.研究了Fe_2O_3-SnO_2光催化剂投加量、Fe_2O_3与SnO_2物质的量比、煅烧温度、煅烧时间、氨氮初始浓度、p H值、H2O2浓度以及光照反应时间等因素对海水养殖废水中氨氮降解效率的影响.在紫外光照射下进行正交实验,确定最优化反应条件:催化剂投加量为0.4 g/dm3,煅烧时间为3 h,物质的量比为1∶2,氨氮初始含量为50 mg/dm3,光照反应时间为2 h.这5个因素对Fe_2O_3-SnO_2光催化氧化速率影响的大小程度依次为:Fe_2O_3与SnO_2物质的量比煅烧时间Fe_2O_3-SnO_2光催化剂投加量氨氮初始浓度光照时间.氨氮去除率可以达到85.1%,相同条件可见光下也可达到82.3%.     

Carbonate chemistry and projected future changes in pH and CaCO3 saturation state of the South China Sea

To study the dissolved carbonate system in the South China Sea (SCS) and to understand the water mass exchange between the SCS and the West Philippine Sea (WPS), pH, total alkalinity and total CO₂ were measured aboard the R/V Ocean Researcher 1. Because of the sill that separates these two seas in the Luzon Strait with a maximum depth of 2200 m, the SCS Deep Water has characteristics similar to those of water at about 2200 m in the WPS. The minimum pH and the maxima of normalized alkalinity and total CO₂ commonly found in the open oceans at mid-depth also prevail in the WPS but are, however, very weak in the SCS. Rivers and inflows from Kuroshio Surface and Deep Waters through the Luzon Strait as well as those through the Mindoro Strait transport carbon to the SCS year-round. Meanwhile, the outflowing Taiwan Strait water as well as the SCS Surface and Intermediate Waters of the Luzon Strait transports carbon out of the SCS year-round. The Sunda Shelf is also a channel for carbon transport into the SCS in the wet season and out of the SCS in the dry season.fCO₂ data and mass balance calculations indicate that the SCS is a weak CO₂ source in the wet season but an even weaker CO₂ sink in the dry season. With these facts taken together, the SCS is likely a very weak CO₂ source. Anthropogenic CO₂ penetrates to about 1500 m in depth in the SCS, and the entire SCS contains 0.60 ± 0.15 × 10¹⁵ g of excess carbon. Typical profiles of pH as well as the degree of saturation of each of calcite and aragonite in 1850 and 1997 are presented, and those for 2050 AD are projected. The maximum decrease in pH is estimated to be 0.16 pH units in the surface layer when the amount of CO₂ is doubled. It is anticipated that aragonite in the upper continental slope will likely start to dissolve, thereby neutralizing excess CO₂ by around 2050 AD. This paper is unique in that it presents the results of the first attempt ever to estimate the past, present and future physico-chemical properties of the world's largest marginal sea.