排序方式: 共有15条查询结果,搜索用时 16 毫秒
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基于DFT-BS方法,在不同泛函方法和基组下计算[CuIIGdIII{pyCO(OEt)py C(OH)(OEt)py}3]2+及3d-Gd异金属配合物的磁耦合常数,结果表明,PBE0/TZVP(Gd为SARC-DKH-TZVP)水平可用于描述其磁学性质。顺磁中心CuII、GdIII与桥联配位氧原子间存在较强的轨道相互作用,其磁轨道主要由GdIII的4fz3、4fz(x2-y2)轨道、CuII的3dx2-y2轨道和桥联配位原子O的p轨道组成。顺磁中心CuII离子以自旋离域作用为主,GdIII离子以自旋极化作用为主,顺磁中心CuII自旋离域作用对桥联氧原子的影响大于顺磁中心GdIII的自旋极化作用。在同结构3d-Gd配合物中,随着MII离子未成对电子的增加,顺磁中心间自旋密度平方差越大,顺磁中心MII和GdIII之间的反铁磁性贡献越大,其磁耦合常数越小。 相似文献
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基于密度泛函理论结合对称性破损态(DFT-BS)方法,运用不同的密度泛函和基组对反铁磁性EO叠氮铜双核配合物[Cu2(dmpe)2(μ1,1-N3)2(CH3COO)]+的磁性质进行研究.结果显示,杂化泛函计算的结果与实验数据非常吻合,能够准确描述反铁磁性EO叠氮铜双核配合物的磁性质.磁轨道分析表明,配合物中存在3个磁通道(2个叠氮桥、1个羧酸桥),磁通道中N原子、O原子与顺磁中心二价铜离子间都存在p d轨道重叠,对体系反铁磁性耦合相互作用都有贡献.从自旋布居分布角度来看,该配合物中顺磁中心间主要是自旋离域作用.配合物中羧酸桥传递强反铁磁性相互作用,使得顺磁中心间磁轨道的重叠增加,体系的反铁磁性相互作用增强. 相似文献
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基于DFT-BS方法,在不同泛函方法和基组下研究μ-1,1叠氮、4-叠氮苯甲酸、溶剂共配的叠氮铜配合物[Cu2(4-aba)3(N3)3(CH3OH)3]2-的磁学性质。结果显示,在B2PLYP/TZVP水平下计算得到顺磁中心间的磁耦合常数为33.48 cm-1,与实验值33.80 cm-1最吻合,可准确描述其磁学性质。配合物[Cu2(4-aba)3(N3)3(CH3OH)3]2-的分子磁轨道主要贡献来自于顺磁中心Cu(1)、Cu(2)的3dx2-y2轨道、N3-离子的π型轨道、4-叠氮苯甲酸的π型轨道和溶剂甲醇氧原子的p轨道。在4-叠氮苯甲酸共配的叠氮铜配合物中引入共配溶剂水及醇类,随溶剂R基供电子效应的增加,反铁磁性部分对磁耦合常数的贡献减小,其磁耦合常数J值随之增大。 相似文献
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通过对无机化学教材知识的整合,绘制自由能变-氧化值图和各物质间转化图,由点到线,由线连网,将氯元素零散的知识点归纳成知识体系,以期学生能更好地掌握元素相关内容,提高教学质量。 相似文献
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Helium-hydrogen synergistic effects on swelling in in-situ multiple-ion beams irradiated steels 下载免费PDF全文
Haocheng Liu 《中国物理 B》2021,30(8):86106-086106
The development of reliable fusion energy is one of the most important challenges in this century. The accelerated degradation of structural materials in fusion reactors caused by neutron irradiation would cause severe problems. Due to the lack of suitable fusion neutron testing facilities, we have to rely on ion irradiation experiments to test candidate materials in fusion reactors. Moreover, fusion neutron irradiation effects are accompanied by the simultaneous transmutation production of helium and hydrogen. One important method to study the He-H synergistic effects in materials is multiple simultaneous ion beams (MSIB) irradiation that has been studied for decades. To date, there is no convincing conclusion on these He-H synergistic effects among these experiments. Recently, a multiple ion beam in-situ transmission electron microscopy (TEM) analysis facility was developed in Xiamen University (XIAMEN facility), which is the first triple beam system and the only in-running in-situ irradiation facility with TEM in China. In this work, we conducted the first high-temperature triple simultaneous ion beams irradiation experiment with TEM observation using the XIAMEN facility. The responses to in-situ triple-ion beams irradiation in austenitic steel 304L SS and ferritic/martensitic steel CLF-1 were studied and compared with the results in dual- and single-ion beam(s) irradiated steels. Synergistic effects were observed in MSIB irradiated steels. Helium was found to be critical for cavity formation, while hydrogen has strong synergistic effect on increasing swelling. 相似文献