Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations

使用统计理论和从头算计算对分子磁体的宏观磁性进行理论研究

• 批准号: 19350070
• 负责人: OKUMURA Mitsutaka
• 金额: $ 9.15万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2007
• 资助国家: 日本
• 起止时间: 2007 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19350070/
• 关键词: 有機磁性体; 磁気的相互作用; 有機金属錯体; 有効交換相互作用; 磁気異方性; 伝導性; スピンシミュレーション; 第一原理計算; 磁気的相互作

Molecular based materials have been attracting scientific and industrial interests owing to its characteristics related to conductivity and magnetism. In order to investigate the electronic state of them, hybrid DFT and post HF calculations were carried out. After the first principle calculations of them, the chemical physics properties, such as magnetic phase transition temperatures and conductivities, are obtained by using additional computational simulations based on the first principle calculation results. These simulation results are in good agreement with the experimental results. Therefore, it could be concluded that our computational calculation would be one of the most powerful tool for estimating the properties of molecular based materials.

分子基材料由于其与导电性和磁性相关的特性而引起了科学和工业界的兴趣。为了研究它们的电子态，进行了混合 DFT 和后 HF 计算。经过第一原理计算后，根据第一原理计算结果，通过额外的计算模拟，获得磁相变温度和电导率等化学物理性质。这些模拟结果与实验结果非常吻合。因此，可以得出结论，我们的计算将是估计分子材料性能的最强大工具之一。

项目成果

Hydration property of globular proteins: An analysis of solvation free energy by energy representation method

球状蛋白质的水合特性：能量表示法分析溶剂化自由能

• DOI: 10.1016/j.cplett.2010.08.008
• 发表时间: 2010
• 期刊: Chem. Phys. Lett
• 作者: H. Saito;N. Matubayasi;K. Nishikawa;and H. Nagao
• 通讯作者: and H. Nagao

Vibrational frequency without spin contamination error- approximately spin projected force constant-

无旋转污染误差的振动频率-近似旋转投射力常数-

• DOI: 10.1063/1.4771835
• 发表时间: 2012
• 期刊: AIP Conf. Proc.
• 作者: Y. Kitagwa;T. Saito;Y. Kataoka;Y. Nakanishi;T. Matsui;T. Kawakami;M. Okumura;K. Yamaguchi
• 通讯作者: K. Yamaguchi

Theoretical study of magnetic interaction between C60 anion and radical dimers

C60阴离子与自由基二聚体磁相互作用的理论研究

• 发表时间: 2008
• 作者: C.N. Kato;K. Hara;A. Hatano;K. Goto;T. Kuribayashi;K. Kayashi;A. Shinohara;Y. Kataoka;W. Mori;K. Nomiya;K.Maekawa;Y. Kitagawa
• 通讯作者: Y. Kitagawa

Theoretical estimation on magnetism of aligned Cu2+ -salen complexes using the effective exchange values and natural orbital analysis

使用有效交换值和自然轨道分析对排列的 Cu2 -salen 配合物的磁性进行理论估计

• 发表时间: 2008
• 作者: Y. Makita;N. Kihara;T. Takata;Y. Nakanishi;Tadahisa Iwata;Y. Nakanishi
• 通讯作者: Y. Nakanishi

Theoretical studies on electronic structures and magnetic interactions of Pt2 (pop) 4X (X=ClBr) complexes

Pt2(pop)4X(X=ClBr)配合物电子结构和磁相互作用的理论研究

• 发表时间: 2008
• 作者: A. Maeda;T. Takei;H. Hoshino;W. Mori;K.Maekawa;M. shoji
• 通讯作者: M. shoji