Gold as hydrogen: Structural and electronic properties and chemical bonding in Si3Au3+∕∕− and comparisons to Si3H3+∕∕−

Kiran, Boggavarapu; Li, Xi; Zhai, Hua‐Jin; Wang, Lai-Sheng

doi:10.1063/1.2216707

Cited by 78 publications

(64 citation statements)

References 39 publications

(47 reference statements)

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“…The electronic binding energies of C 2 HAg n -(n=1-4) well fall within the energy range of conventional excitation lasers used in PES measurements (266 nm, 4.661 eV) [45][46][47][48]. We notice that the difference between ADE and VDE of C 2 HAg 4 -is the largest (0.73 eV).…”

Section: Electron Detachment Energiessupporting

confidence: 76%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

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The interaction between C 2 H radical and silver clusters Ag n 0/-(n=1-4) has been studied based on a systematic density functional theory (DFT) investigation. The DFT calculated results show that C 2 H radical inclines to interact with silver clusters Ag n 0/-(n =1-4) as an integrity in the most stable structures of C 2 HAg n 0/-(n=1-4) rather than being divided by Ag n clusters. The Ag n 0/-(n =1-4) clusters remain their structural integrities as units in the ground states of C 2 HAg n 0/-(n=1-4). Detailed natural resonance theory (NRT) and natural bond order analyses show that the interaction between the C 2 H radical and the Ag n 0/-(n =1-4) in the most stable structures of C 2 HAg n 0/-(n = 1-4) are mainly ionic. Compared with that of C 2 H radical and the Au n 0/-(n = 1-4), the electronic component in C 2 HAg n 0/-(n = 1-4) increased due to the strong relativistic effects of Au. The stretching vibrational frequencies of C≡C and C-H in the ground states of C 2 HAg n 0/-(n =1-4) occur red shifts compared with those of the C 2 H radical due to the interaction between the Ag n 0/-clusters and C2H radical. The photoelectron spectra (PES) of the most stable structures of C 2 HAg n 0/-(n=1-4) have been simulated to facilitate their future experimental characterizations.

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Section: Electron Detachment Energiessupporting

confidence: 76%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

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“…This is indicative of the much higher covalent character of the C-M interactions when M is coinage metal rather than an alkali metal. It is important to note that, in C 6 H 5 Au, the WBO(C-Au) value is slightly higher even than that found for the C-H bond in Bfree^benzene, demonstrating the well known phenomenon of gold behaving like hydrogen [74][75][76][77][78][79][80][81]. Notwithstanding, the dipole moment of the C 6 H 5 M species is highly correlated with the estimated WBO(C-M) values; the respective μ versus WBO(C-M) linear relationship (R 2 >0.94) is given in Fig.…”

Section: 235-tetraauro-benzene (C 2v ) 1245-tetraauro-benzene mentioning

confidence: 83%

Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT

Tsipis

Gkarbounis

2015

J Mol Model

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A series of coinage metalated benzenes formulated as C6H6-nMn (M = Cu, Ag, Au, n = 1-5) were investigated by means of density functional theory (DFT) calculations. The structural, energetic, magnetotropic and spectroscopic properties of the coinage metalated benzenes were analyzed thoroughly and compared to the respective properties of the archetype aromatic benzene molecule. In contrast to the latter, the C6H6-nMn (M = Cu, Ag, Au, n = 1-5) molecules are predicted to be aromatic even in their excited triplet state. Excellent linear correlations between (I) the zz component of the nucleus independent chemical shift [NICSzz(1)] values and the total negative natural charge acquired by the carbocyclic ring, and (ii) the NICSzz(1) vs wavelength (λ) of the HOMO → LUMO transitions in the absorption spectra of the coinage metalated benzenes were established. The emission spectra of the coinage metalated benzenes were characterized by high [Formula: see text] values, particularly for the di-substituted - and p-isomers, with the highest [Formula: see text] value of 67 kcal mol(-1) calculated for the m-M6H4Au2 species. The bonding pattern of the coinage metalated benzenes was analyzed thoroughly by means of a multitude of electronic structure calculation methods [natural bond orbital (NBO), atoms-in-molecules (AIM), electron localization function (ELF), reduced density gradient (RDG) and Sign(λ 2(r))ρ(r) functions]. Our findings indicate whole classes of new coinage metalated benzenes (mono-, di-, tri-, four- and five-substituted) opening a new chemistry for the coinage metalated benzenes, indicating that their chemistry will be worthwhile studying both experimentally and theoretically in the future. Graphical Abstract The complete series of coinage metalated benzenes were investigated by density functional theory methods. The structural, energetic, bonding, magnetotropic and spectroscopic properties of the coinage metalated benzenes were analyzed thoroughly. In contrast to the archetype aromatic benzene molecule, the coinage metalated benzenes are predicted to be aromatic even in their excited triplet state.

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“…[17][18][19] This indicates that the replacement of an Au or Ag atom by an H atom induces minor changes in the electronic properties. More surprisingly, the systemic studies on Si/Au and B/Au binary clusters by Wang and co-workers [20][21][22][23] show that these systems form identical structures to the corresponding Si/H and B/H molecules. Recently, similarities between Au and H have been identified on additional species.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron imaging and theoretical calculations of gold–silver hydrides: comparing the characteristics of Au, Ag and H in small clusters

Xie

Xing

Liu

et al. 2012

Phys. Chem. Chem. Phys.

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Gold as hydrogen: Structural and electronic properties and chemical bonding in Si3Au3+∕∕− and comparisons to Si3H3+∕∕−

Cited by 78 publications

References 39 publications

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT

Photoelectron imaging and theoretical calculations of gold–silver hydrides: comparing the characteristics of Au, Ag and H in small clusters

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