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氨基苯甲酸和吡啶甲酸缓蚀性能的从头算研究

欧阳礼 , 夏文斌 , 颜肖慈

腐蚀学报（英文）

用电化学方法测试了α、β、γ吡啶甲酸和邻、间、对氨基苯甲酸对20#钢在HCl溶液中的缓蚀效率.用从头算法RHF/6-31G优化了这些分子的几何构型，得到它们的前线轨道能级、原子净电荷等量子化学参数.发现氨基苯甲酸类化合物对Fe的缓蚀效率与氨基N原子和羧基上羰基氧原子的净电荷相关；吡啶甲酸类化合物的缓蚀效率与其分子的最高占据分子轨道能级和羧基上羰基氧原子的净电荷相关.

关键词: 氨基苯甲酸 , amino benzoic , ab initio calculation , corrosion inhibition efficiency

缓蚀剂哌啶在不锈钢钝化膜表面吸附行为的量子化学从头算研究*

唐子龙 , 宋诗哲

中国腐蚀与防护学报

采用多种量子化学方法对缓蚀剂哌啶（PD）进行计算，由构象转变能垒确定了分子的吸附构象。以O-Fe-O和O-Cr-O-Cr-O模拟氧化膜的一维链，施行量子化学从头算（ab initio)研究，得到了分子的稳定构型及电子结构。根据化学反应普遍微拢理论（GPT）分析缓蚀剂与氧化膜的作用方式。结果表明，哌啶在氧化膜表面的作用属于电荷控制反应，通过N原子与金属原子之间授受电子形成配位键实现吸附取向。

关键词: 量子化学从头算 , adsorbtion , organic inhibitor , oxide film

Formation Energies of the Lithium Intercalations in MoS2

Aiyu LI , Huiying LIU , Zizhong ZHU , Meichun HUANG , Yong YANG

材料科学技术（英文）

First-principles calculations have been performed to study the lithium intercalations in MoS2. The formation energies, changes of volumes, electronic structures and charge densities of the lithium intercalations in MoS2 are presented. Our calculations show that during lithium intercalations in MoS2, the lithium intercalation formation energies per lithium atom are between 2.5 eV to 3.0 eV. The volume expansions of MoS2 due to lithium intercalations are relatively small.

关键词: Formation energies , MoS2 , Li嵌入 , 从头计算

Ab initio Studies on Magnetism of 3d Transition Metal Dimers

J.H. Gu , Z.L. Zhu , null , null , null , null

金属学报(英文版)

Ab initio calculations with the self-consistent full-potential linearized augmented-plane-wave method (FLAPW), under generalized gradient approximation, have been carried out to describe the electronic and magnetic properties of 3d transition metal dimers. It predicted the antiferromagneticity of Cr2 and ferromagneticity of other species. The Mn2 dimer was shown to be ferromagnetic coupling with a local magnetic moment of 5μB, retaining the value of its free atom state. The V2 and Ni2 exhibited low spin-polarization with local magnetic moment of only 1μB per atom. On the other hand, Fe2 and Co2 were highly spin-polarized with local magnetic moments of 3 and 2μB.

关键词: magnetism , null , null

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