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     

基于反转法的O2 -CO2 输运性质预测

采用反转法计算得到了O₂-CO₂混合气体新的势能参数.在此基础上,根据分子动力学理论,计算了混合气体在零密度下的输运性质,包括黏度系数、热扩散系数和热扩散因子,计算的温度范围为273.15—3273.15 K.与实验值比较表明,计算结果可以满足实际工程应用.     

氧化钒晶体的半导体至金属相变的理论研究

本文利用第一性原理方法研究了金红石相和单斜相VO₂晶体的电子结构和热力学性质.在计算中采用局域密度近似结合Hubbard U模型(LDA+U)描述电子的局域强关联效应,同时也利用微扰密度泛函方法计算了两种相结构的声子谱.计算结果表明V原子3d电子轨道中x²-y²轨道能级分裂决定了VO₂晶体在不同相结构下的金属和绝缘体特性.零温状态方程计算揭示了在68 GPa时可以发生从单斜结构     

锰掺杂对Ba(Zr,Ti)O3陶瓷压电与介电性能的影响

采用氧化物固相反应法制备了锰掺杂改性的Ba(Zr_0.06Ti_0.94)O₃陶瓷.研究了锰的掺杂量对Ba(Zr_0.06Ti_0.94)Mn_xO₃ (BZTM)陶瓷的结构、介电和压电性能的影响.实验发现,当锰含量x<0.5 mol%时进入晶格,使材料压电性能提高,损耗减小,表现出受主掺杂的特性;当锰含量x>0.5 mo     

酸化过程对不同碳酸钙含量的海洋沉积物中总氮及其同位素分析的影响

为节约成本和样品,一些学者同时分析海洋沉积物中的碳、氮及其同位素（TOC、TN、δ¹³C和δ¹⁵N）。分析沉积物中的δ¹³C,需要对样品进行酸化去除无机碳,但是这一酸化过程会使TN和δ¹⁵N的分析结果产生偏差,且偏差范围与沉积物中无机碳含量（CaCO₃）有关。本研究选取了低CaCO₃含量（1-16%）和高CaCO₃含量（20-40%）的海洋沉积物样品,比较了酸化过程对TN和δ¹⁵N的影响。研究结果表明,酸化过程对海洋沉积物中TN和δ¹⁵N的分析结果产生了显著影响。对于低CaCO₃含量的样品,酸化导致样品中TN流失了约0-40%,δ¹⁵N偏移了约0-2‰;而对于高CaCO₃含量的样品,酸化导致样品中TN流失了约10-60%,δ¹⁵N偏移了约1-14‰。表明酸化对TN和δ¹⁵N的影响已经超过了仪器的误差范围0.002%（TN）和0.08‰（δ¹⁵N）,将影响TN和δ¹⁵N的环境指示意义。因此,即使海洋沉积物样品中CaCO₃含量很低,也必须用原样分析TN和δ¹⁵N以避免酸化过程的影响。     

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     

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)     

Sb2 Te3 纳米结构的制备与表征

以室温热电性能优异的传统热电材料Sb₂Te₃为研究对象,利用化学气相沉积法制备Sb₂Te₃单晶纳米结构,并研究其生长机理.实验结果表明,不加催化剂时Sb₂Te₃易生长成六方纳米盘,在金催化剂条件下定向生长成纳米线.Sb₂Te₃的形貌与其晶体结构和生长机理有关.Sb₂Te₃为三角结构,Sb和     

In掺杂对n型方钴矿化合物的微结构及热电性能的影响规律

用熔融退火法结合放电等离子烧结(SPS)技术成功制备了具有不同 In含量的In_xCo₄Sb₁₂(x=0.1—0.4)方钴矿化合物.X射线衍射分析和扫描电镜分析结果表明,当In的掺杂量超过一定值时,化合物中会原位析出纳米InSb的第二相,且其含量会随In掺杂量的增加而增大.研究结果表明,InSb第二相的存在增大了化合物的功率因子,降低了化合物的晶格热导率,显著提高了化合物的热电性能.在温度为800 K时,In相似文献   

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}   

Cu2+/SnO2复合纳米光催化剂的制备及其对海洋柴油污染物的降解

采用化学沉淀法成功制备了Cu2+/SnO2复合纳米光催化剂,采用XRD、SEM等测试手段对复合纳米光催化剂的粒径、形态等进行表征。在紫外光条件下,分别改变催化剂掺杂比、催化剂煅烧温度、催化剂投加量、柴油初始含量和光照时间等单因素,探究不同条件对Cu2+/SnO2复合纳米光催化剂降解海洋柴油污染物的影响。结果表明,自制复合纳米光催化剂可以有效降解海水中的柴油污染物,在紫外光作用下,于400℃下煅烧Cu/Sn掺杂比为0. 03的Cu2+/SnO2复合纳米光催化剂、投加量为0. 2 g/dm3、柴油初始含量为0. 15 g/dm3、H2O2溶液含量为0. 2 g/dm3、溶液的p H为7、光照时间3 h时效果最好,海水中柴油的去除率最高,达到86. 98%。Cu2+/SnO2复合纳米光催化剂用聚丙烯纳米球负载后可以实际应用于海洋中,便于回收。     

Variation of the partial pressure of CO2 in surface water from Kuroshio to Oyashio and the relation between environmental factors and the partial pressure at 144°E off Sanriku, northwestern North Pacific in May, 1997

Partial pressure of CO₂ in surface sea water (pCO₂) was measured continuously off Sanriku in May, 1997 by a new pCO₂ measurement system. We have examined the relation of pCO₂ to physical factors such as temperature, salinity and density, chemical and biological factors such as nutrients and carbonate system and chlorophylla. In the Kuroshio region pCO₂ was not correlated to physical, chemical and biological factors in the range of 260 to 290 μatom. In transition water (Tr1) between Kuroshio and the Oyashio second branch, pCO₂ was weakly correlated to physical factors and strongly correlated to nutrients. In transition water (Tr2) between the Oyashio first and second branches, pCO₂ was highly correlated to temperature (SD: 10.9 μatom) and salinity (SD: 8.6 μatom) and also to nutrients. In transition water (Tr1+Tr2), pCO₂ was highly multivariately correlated to temperature (T), salinity (S), chlorophylla (CH) (or nitrate+nitrite (N)) as follows, pCO₂(μatom)= 10.8×T(°C)+27.7×S+2.57CH(μg/1) −769, R²= 0.86, SD = 20.9, or pCO₂(μatom)= 3.9×T(°C)+25.5×S+16.0NO₃(μM) −686, R²= 0.99, SD = 6.4. Moreover, pCO₂ was predicted by only two factors, one physical (S) and the other chemical/biological (N) as follows: pCO₂ (μatom)=32.8×S+19.4N−908, R²=0.97, SD=8.4. The pH measured at 25°C was well correlated with normalized pCO₂ at a fixed temperature. In the Oyashio region pCO₂ was decreased to 160 μatom, probably because of spring bloom, but was not correlated linearly to chlorophylla. The results obtained showed the possibility of estimating pCO₂ of the Oyashio and transition regions in May by satellite remote sensing of SST, but the problem of estimation of pCO₂ in Kuroshio water remains to be solved.     

Particulate Flux and Cd/P Ratio of Particulate Material in the Pacific Ocean

Time-series Mark 7 sediment traps were deployed at three stations at 0°N, 13°N and 48°N along 175°E to investigate seasonal and spatial variations of particulate material flux. Chemical analysis of particulate material was performed for four major chemical components, viz. opal, CaCO₃, organic material and clay minerals, Cd and P in the particulate material were also determined. We discuss the characteristics of particulate material at each site and the transportation of Cd and P to deep water by the particulate material. The total mass fluxes and variation of fluxes at each site reflect oceanographic conditions, such as biological productivity and kind of major planktonic organisms. At the northern site, large mass fluxes with a spring bloom and high ratios of opal are characteristic. Relatively small mass fluxes with high ratios of CaCO₃ are distinct, and dissolution of CaCO₃ due to sinking is recognized in the middle latitude and 0°N sites. The larger flux at the lower trap than the upper trap at the equatorial site suggests influence by lateral transport in the deep water. Distinctive decreasing Cd/P ratio and CaCO₃ concentrations in the particulate material with increasing depth suggests that the change of Cd/P ratio in the intermediate and deep water occurs through the dissolution of CaCO₃. The dissolved Cd/P ratios in the deep water are proportional to the age of the deep water in the Atlantic but not in the Pacific. This is explained by the difference of kinds of particulate material transporting Cd and P in the deep water between the oceans. That is, the major planktonic organisms are planktons of CaCO₃ tests in the Atlantic Ocean and diatoms of opal tests in the North Pacific Ocean.     

Seasonal variations of alkenones and U37 in the Chesapeake Bay water column

Alkenone unsaturation indices (U^K₃₇ and U^K′₃₇) have long been used as proxies for surface water temperature in the open ocean. Recent studies have suggested that in other marine environments, variables other than temperature may affect both the production of alkenones and the values of the indices. Here, we present the results of a reconnaissance field study in which alkenones were extracted from particulate matter filtered from the water column in Chesapeake Bay during 2000 and 2001. A multivariate analysis shows a strong positive correlation between U^K₃₇ (and U^K′₃₇) values and temperature, and a significant negative correlation between U^K₃₇ (and U^K′₃₇) values and nitrate concentrations. However, temperature and nitrate concentrations also co-vary significantly. The temperature vs. U^K₃₇ relationships (U^K₃₇=0.018 (T)−0.162, R²=0.84, U^K′₃₇=0.013 (T)−0.04, R²=0.80) have lower slopes than the open-ocean equations of Prahl et al. [1988. Further evaluation of long-chain alkenones as indicators of paleoceanographic conditions. Geochimica et Cosmochimica Acta 52, 2303–2310] and Müller et al. [1998. Calibration of the alkenone paleotemperature index U^K′₃₇ based on core-tops from the eastern South Atlantic and the global ocean (60°N–60°S). Geochimica et Cosmochimica Acta 62, 1757–1772], but are similar to the relationships found in controlled studies with elevated nutrient levels and higher nitrate:phosphate (N:P) ratios. This implies that high nutrient levels in Chesapeake Bay have either lowered the U^K₃₇ vs. temperature slope, or nutrient levels are the main controller of the U^K₃₇ index. In addition, particularly high abundances (>5% of total C₃₇ alkenones) of the tetra-unsaturated ketone, C_37:4, were found when water temperatures reached 25 °C or higher, thus posing further questions about the controls on alkenone production as well as the biochemical roles of alkenones.     

Carbon to nitrogen (C:N) stoichiometry of the spring–summer phytoplankton bloom in the North Water Polynya (NOW)

The carbon to nitrogen (C:N) stoichiometry of phytoplankton production varied significantly during the spring–summer bloom in the North Water Polynya (NOW), from April through July 1998. The molar ratio of particulate organic carbon (POC) to nitrogen (PON) production by phytoplankton (ΔPOC:ΔPON) increased from 5.8 during April through early June to 8.9 in late June and July. The molar dissolved inorganic carbon (DIC) to nitrate+nitrite (NO₃) drawdown ratio (ΔDIC: ΔNO₃) increased from 6.7 in April and May, to 11.9 in June (no estimate for July because of ice melting). The discrepancy between ΔPOC:ΔPON and ΔDIC:ΔNO₃ was likely due to dissolved organic carbon (DOC) production. Increased ΔPOC:ΔPON of phytoplankton and surface water ΔDIC:ΔNO₃ throughout the phytoplankton blooms resulted from changes in physical properties of the upper water column, such as reduced thickness of the surface mixed layer that exposed phytoplankton to increased photosynthetically available radiation (PAR), accompanied by NO₃ depletion. This is expected to have significant effects on the cycling of carbon (C) and nitrogen (N) in pelagic ecosystems, as the increased C:N ratio of organic matter decreases its quality as substrate for grazers and microbial communities. Based on ΔPOC:ΔPON, the ratio of POC to chlorophyll a (Chl) production (ΔPOC:ΔChl) and the relationship between Chl yields and NO₃ depletion, we estimate that 71±17% and 46±20% of the depleted NO₃ went to PON production in the euphotic zone over the polynya from April to early June, and late June to July, respectively. The remaining NO₃ was likely channelled to dissolved organic nitrogen (DON) and heterotrophic bacteria, which were not returned to the dissolved inorganic nitrogen (DIN) pool through recycling during the course of the study. Hence, the autotrophic production of organic N and its recycling by the microbial food web were not coupled temporally.     

Prediction of surface ocean pCO2 from observations of salinity, temperature and nitrate: The empirical model perspective

This paper evaluates whether a thermodynamic ocean-carbon model can be used to predict the monthly mean global fields of the surface-water partial pressure of CO₂ (pCO_2SEA) from sea surface salinity (SSS), temperature (SST), and/or nitrate (NO₃) concentration using previously published regional total inorganic carbon (C_T) and total alkalinity (A_T) algorithms. The obtained pCO_2SEA values and their amplitudes of seasonal variability are in good agreement with multi-year observations undertaken at the sites of the Bermuda Atlantic Timeseries Study (BATS) (31°50’N, 60°10’W) and the Hawaiian Ocean Time-series (HOT) (22°45’N, 158°00’W). By contrast, the empirical models predicted C_T less accurately at the Kyodo western North Pacific Ocean Time-series (KNOT) site (44°N, 155°E) than at the BATS and HOT sites, resulting in greater uncertainties in pCO_2SEA predictions. Our analysis indicates that the previously published empirical C_T and A_T models provide reasonable predictions of seasonal variations in surface-water pCO_2SEA within the (sub) tropical oceans based on changes in SSS and SST; however, in high-latitude oceans where ocean biology affects C_T to a significant degree, improved C_T algorithms are required to capture the full biological effect on C_T with greater accuracy and in turn improve the accuracy of predictions of pCO_2SEA.     

N2 fixation variability in the oligotrophic Sulu Sea, western equatorial Pacific region over the past 83 kyr

N₂ fixation is an important biological process that adds new nitrogen to oceans and plays a key role in modulating the oceanic nitrate inventory. However, it is not known how, when, and where N₂ fixation rates have varied in response to past climate changes. This study presents a new record of nitrogen isotopic composition (δ¹⁵N) over the last 83 kyr from a sediment core (KH02-4 SUP8) taken in the Sulu Sea in the western equatorial Pacific region; data allow the N₂ fixation variability in the sea to be reconstructed. Sediments, sinking, and suspended particulate organic matter (POM) all have lighter isotopic values compared to the δ¹⁵N values of substrate nitrate (av. 5.8‰) in North Pacific Intermediate Water. These lighter δ¹⁵N values are regarded as reflecting N₂ fixation in the Sulu Sea surface water. A δ¹⁵N mass balance model shows that N₂ fixation rates were significantly enhanced during 54–34 kyr in MIS-3 and MIS-2. It has been speculated that higher interglacial denitrification rates in the Arabian Sea and the eastern tropical Pacific would have markedly decreased the global oceanic N inventory and contributed to the increase in N₂ fixation in oligotrophic regions, but such a model was not revealed by our study. It is possible that changes in N₂ fixation rates in the Sulu Sea were regional response, and accumulation of phosphate in the surface waters due to enhanced monsoon-driven mixing is thought to have stimulated enhancements of N₂ fixation during MIS-3 and MIS-2.     

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.