从头计算对单分子磁体的磁性研究
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- 英文论文题名：Ab inito Calculation for Magnetism in Single-Molecule Magnets
- 论文作者：陈小向 ; 王炳武 ; 高松
- 英文论文作者：Xiao-Xiang Chen ; Bing-Wu Wang ; Song Gao ; Beijing National Laboratory for Molecular Science ; State Key Laboratory of Rare Earth Materials Chemistry and Applications ; College of Chemistry and Molecular Engineering ; Peking University
- 年：2016
- 作者机构：北京分子科学国家实验室稀土材料化学与应用国家重点实验室北京大学化学与分子工程学院;
- 论文关键词：单分子磁体 ; 从头计算 ; 磁各向异性 ; 磁低激发能级
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十六分会：晶体工程
- 语种：中文
- 分类号：O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十六分会 ; 晶体工程
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：320k
- 原文格式：D
- 会议级别：全国
摘要
单分子磁体在高密度存储、量子计算、磁制冷、分子自旋电子学等领域具有潜在的应用前景,因此被广泛研究~([1])。除了在合成化学方面的研究之外,对单分子磁体的理论方面的研究也尤其重要。这是因为从理论角度理解单分子磁体的磁弛豫机理、磁各向异性的来源、多个磁性中心之间的磁交换作用,可以从本质上解释相应的磁现象,并且可以为合成化学提供研究思路。本文利用基于CASSCF/RASSI/SINGLE_ANISO的MOLCAS 7.8对一些单核和双核的单分子磁体进行理论计算,得到磁各向异性和磁低激发能级等性质~([2])。
Single-molecule magnets have attracted interests for a number of applications which include high density storage,quantum compute,magnetic refrigeration and molecular spin valve.Theoretical research on SMMs is as important as synthetic chemistry for it will provide guidance on the basis of well understanding on magnetic relaxation,anisotropy,magnetic exchange.In this work,ab initio CASSCF/RASSI/SINGLE_ANISO calculations with the MOLCAS 7.8 package were performed on some mononuclear and dinuclear SMM.This work was supported by the National Natural Science Foundation of China.
Single-molecule magnets have attracted interests for a number of applications which include high density storage,quantum compute,magnetic refrigeration and molecular spin valve.Theoretical research on SMMs is as important as synthetic chemistry for it will provide guidance on the basis of well understanding on magnetic relaxation,anisotropy,magnetic exchange.In this work,ab initio CASSCF/RASSI/SINGLE_ANISO calculations with the MOLCAS 7.8 package were performed on some mononuclear and dinuclear SMM.This work was supported by the National Natural Science Foundation of China.
引文
[1]D,Gatteschi.;R,Sessoli.;J,Villain.Molecular Nanomagnets.Oxford University Press,Oxford.2006.
[2]F.Aquilante,L.De Vico,N.Ferré,G.Ghigo,P.-?.Malmqvist,P.Neogrády,T.B.Pedersen,M.Pitoňák,M.Reiher,B.O.Roos,L.Serrano-Andrés,M.Urban,V.Veryazov and R.Lindh,J.Comput.Chem.,2010,31,224.
[2]F.Aquilante,L.De Vico,N.Ferré,G.Ghigo,P.-?.Malmqvist,P.Neogrády,T.B.Pedersen,M.Pitoňák,M.Reiher,B.O.Roos,L.Serrano-Andrés,M.Urban,V.Veryazov and R.Lindh,J.Comput.Chem.,2010,31,224.