The nature of interfacial binding of imidazole and carbene ligands with M20nanoclusters (M = Au, Ag and Cu)-a theoretical study
Geethalakshmi; K.R.; Yang; Xia; Sun; Qiao; Ng; T.Y.; Wang; D.; Wang DQ(王东琪)
刊名RSC ADVANCES
2015
卷号5期号:108页码:88625-88635
学科分类Chemistry
DOI10.1039/c5ra14578c
文章类型Article
英文摘要To inspire more exciting developments in the design and advances of self-assembled monolayers (SAMs), the fundamental understanding of the nature of interaction between metal nanoparticles and certain functional groups is very crucial. In this work, the interactions of imidazole based organic ligands with metal clusters (M-20) were analyzed by using quantum theory of atoms in molecules (QTAIM) calculations and energy decomposition (EDA) techniques based on the orbitals optimized by density functional theory method (DFT). Imidazole (IMI) and carbene ligands (a-NHC and n-NHC) were considered for their interaction on the apex and face center position of the three different coinage metal clusters Au-20, Ag-20 and Cu-20. The adsorption energies indicated the following behaviour in those complexes: (1) ligands adsorbed on the apex-A position of M-20 clusters are more stable and less reactive, (2) the chemical stability of the carbene ligands is high, and (3) of the two NHCs considered here, our findings show a higher interfacial binding strength for a-NHC with M-20 surfaces. Natural population analysis showed the charge transfer from imidazole to M-20 with N-M coordination bonding and the existence of strong C-M covalent bonding for carbene-n,a-NHC-M-20-complexes. QTAIM calculations again confirmed the covalent interactions in the latter complexes. Furthermore, energy decomposition analyses were performed to obtain the energetic properties of bonding for all the complexes.
类目[WOS]Chemistry, Multidisciplinary
收录类别SCI ; EI
WOS记录号WOS:000363417900010
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228911
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Geethalakshmi,K.R.,Yang,et al. The nature of interfacial binding of imidazole and carbene ligands with M20nanoclusters (M = Au, Ag and Cu)-a theoretical study[J]. RSC ADVANCES,2015,5(108):88625-88635.
APA Geethalakshmi.,K.R..,Yang.,Xia.,Sun.,...&王东琪.(2015).The nature of interfacial binding of imidazole and carbene ligands with M20nanoclusters (M = Au, Ag and Cu)-a theoretical study.RSC ADVANCES,5(108),88625-88635.
MLA Geethalakshmi,et al."The nature of interfacial binding of imidazole and carbene ligands with M20nanoclusters (M = Au, Ag and Cu)-a theoretical study".RSC ADVANCES 5.108(2015):88625-88635.
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