十三个原子的金/银团簇与TCNQ相互作用研究
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- 英文论文题名：Site-selective Interactions Between TCNQ and Ag_(13)\Au_(13) Cluster
- 论文作者：陈静 ; 骆智训 ; 姚建年
- 英文论文作者：Jing Chen ; Zhixun Luo ; Jiannian Yao ; Institute of Chemistry ; Chinese Academy of Sciences
- 年：2016
- 作者机构：中国科学院化学研究所;
- 论文关键词：电荷转移 ; 金属团簇 ; TCNQ
- 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-第四十四分会：化学动力学
- 语种：中文
- 分类号：O641.3
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十四分会 ; 化学动力学
- 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：216k
- 原文格式：D
- 会议级别：全国
摘要
强电子受体有机分子TCNQ因其特殊的电磁学性质在电子器件方面有重要应用,其与金属表界面的相互作用机制研究对提高器件性能有重要的指导意义。~(1-3)而13个原子的金属团簇由于其特殊几何结构最近引起广泛研究兴趣。我们研究发现,Ag团簇-TCNQ模型适用于研究银纳米粒子与TCNQ之间相互作用,同时Ag_(13)与TCNQ的相互作用具有位点选择性,且二者之间存在更强的给受体电荷转移。~4气相质谱实验和理论计算表明Ag_(13)和Au_(13)团簇在气相中均具有双层原子构型的最稳定结构。~(5-6)采用密度泛函计算的方法,我们进一步研究13个原子的贵金属团簇(Ag_(13)\Au_(13))与TCNQ分子之间的相互作用。通过在活性位点引入杂原子,阐明了金属团簇的活性位点对金属-TCNQ相互作用(尤其是电荷转移)显著的影响,尤其是edge位点键合的金属团簇-TCNQ复合物中一般存在最大的电荷转移,而与TCNQ相互作用后金属结构发生明显变形的复合物体系能量降低更多。
TCNQ, as a strong electron acceptor, is remarkable for its applications in electronic devices owing to its unique electronic and magnetic properties. Revealing the interaction mechanisms at interface between TCNQ and novel metal surfaces can provide new insights for the design of electronic devices. Metal clusters of 13 atoms find uprising research interest due to the unique geometry. Here we illustrate the interactions between TCNQ and Ag_(13)\Au_(13) from the point view of cluster methodology. By adopting Ag atom at each active site in the Ag_(13)\Au_(13) cluster, significant variances of charge transfer with binding sites and substitution sites are revealed; in particular, the binding of TCNQ at edge-site 13-atom novel metal clusters give the largest charge transfer in all TCNQ-metal cluster complexes(Fig. 1), while the transformation of structures of metal cluster after the binding of TCNQ mostly leads to the lower of system energy.
TCNQ, as a strong electron acceptor, is remarkable for its applications in electronic devices owing to its unique electronic and magnetic properties. Revealing the interaction mechanisms at interface between TCNQ and novel metal surfaces can provide new insights for the design of electronic devices. Metal clusters of 13 atoms find uprising research interest due to the unique geometry. Here we illustrate the interactions between TCNQ and Ag_(13)\Au_(13) from the point view of cluster methodology. By adopting Ag atom at each active site in the Ag_(13)\Au_(13) cluster, significant variances of charge transfer with binding sites and substitution sites are revealed; in particular, the binding of TCNQ at edge-site 13-atom novel metal clusters give the largest charge transfer in all TCNQ-metal cluster complexes(Fig. 1), while the transformation of structures of metal cluster after the binding of TCNQ mostly leads to the lower of system energy.
引文
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[2]Abdurakhmanova,N.;Floris,A.;Tseng,T.C.;Comisso,A.;Stepanow,S.;De Vita,A.;Kern,K.,Nat.Commun.2012,3,940.
[3]Xiao,K.;Tao,J.;Puretzky,A.A.;Ivanov,I.N.;Retterer,S.T.;Pennycook,S.J.;Geohegan,D.B.,Adv.Funct.Mater.2008,18(19),3043.
[4]Chen,J.;Zhang,H.;Liu,X.;Yuan,C.;Jia,M.;Luo,Z.;Yao,J.,Phys.Chem.Chem.Phys.2016,18(10),7190.
[5]Luo,Z.X.;Gamboa,G.U.;Smith,J.C.;Reber,A.C.;Reveles,J.U.;Khanna,S.N.;Castleman,A.W.,J.Am.Chem.Soc.2012,134(46),18973.
[6]Liao,M.S.;Watts,J.D.;Huang,M.J.,J.Phys.Chem.C 2014,118(38),21911.