Structural and Electronic Properties of Nano-brass: CuxZny (x + y = 11 − 13) Clusters

Liu, Qiman; Xu, Chang; Cheng, Longjiu

doi:10.1007/s10876-019-01698-2

Cited by 3 publications

(2 citation statements)

References 51 publications

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“…Previous investigations have studied the geometry and properties of small Pt clusters; ,− the stability and electron configuration of the small Pt clusters have been predicted. , The low-energy structures of Pt n – , Pt n , and Pt n + ( n = 2–15) clusters are located by unbiased global search with the combination of genetic algorithm (GA) and density functional theory (DFT) method, which have been successfully applied in the structural predictions of many systems. − A basis set LANL2DZ and a loose convergence criterion are adopted in the global search procedure, and a variety of spin multiplicities of Pt clusters are taken into account. The low-lying candidates are then fully relaxed using the PBE function with D3BJ correction at the dhf-TZVP basis set .…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Tetrahedral Pt₁₀^– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Jia

Zhang

et al. 2021

J. Phys. Chem. Lett.

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Utilizing a customized metal cluster source in tandem with a flow tube reactor and a reflectron time-of-flight mass spectrometer, we have obtained well-resolved pure metal clusters Pt n − and observed their gas-phase reactions with a few small gas molecules. Interestingly, the remarkable inertness of Pt 10 − was repeatedly observed in different reactions. Meanwhile, we have determined the structure of Pt 10 − within a regular tetrahedron. Considering that Pt possesses 5d 9 6s 1 electron configuration, the tetrahedral Pt 10 − exhibits unexpected stability at neither a magic number of valence electrons nor a shell closure of geometric structure. Comprehensive theoretical calculations unveil the stability of Pt 10 − is significantly associated with the allmetal aromaticity. In addition to the classical total aromaticity, which is mainly due to 6s electrons, there is unique beta-aromaticity ascribed to spin-polarized beta 5d electrons pertaining to singly occupied multicenter bonds. Further, we demonstrate the superatomic feature of such a transition metal cluster Pt 10 − , as Pt 6 @Pt 4 − , in mimicking methane.

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Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Tetrahedral Pt₁₀^– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Jia

Zhang

et al. 2021

J. Phys. Chem. Lett.

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“…In alexandrite, the colors are due to d‐d transitions of the Cr 3+ dopant in the material, generating an absorption band in the visible part of the spectrum. The cordierite, also called iolite in gemology, can be colorless or blue‐violet depending on the crystallographic direction of the observation 17–19 . In this case, the origin of this effect is still a source of debate in the literature, but the most probable origin of the color is an Fe 2+ ‐Fe 3+ intervalence transition 20 .…”

Section: Introductionmentioning

confidence: 99%

Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

Rullan,

Colinet,

Desdion

et al. 2023

J Comput Chem

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In this work, we investigate the spectroscopic properties of photochromic alexandrite and cordierite by TD‐DFT. The objective is to assess the TD‐DFT for the simulation of pleochroism (change of color depending on the crystallographic direction of the observation) and the change of color as a function of the light source. For these simulations, we compared an embedding where dangling bonds are saturated by hydrogen atoms and an electrostatic embedding. The electrostatic embedding provided numerically more stable results and allowed a good reproduction of the pleochroism of cordierite, based on a Fe2+‐Fe3+ intervalence charge transfer transition. However, the pleochroism of alexandrite is not as well reproduced, suggesting that TD‐DFT has some difficulties to reproduce the anisotropy of the transition dipole moment, an aspect that is not deeply documented in the literature.

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Prediction of Cu4Zn4 aggregates based on superatom network model

Liu

Zhang

Cheng

2023

Chemical Physics Letters

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Structural and Electronic Properties of Nano-brass: CuxZny (x + y = 11 − 13) Clusters

Cited by 3 publications

References 51 publications

Tetrahedral Pt₁₀^– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Tetrahedral Pt₁₀^– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

Prediction of Cu4Zn4 aggregates based on superatom network model

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Structural and Electronic Properties of Nano-brass: CuxZny (x + y = 11 − 13) Clusters

Cited by 3 publications

References 51 publications

Tetrahedral Pt10– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Tetrahedral Pt10– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

Prediction of Cu4Zn4 aggregates based on superatom network model

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Product

Resources

About

Tetrahedral Pt₁₀^– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

Tetrahedral Pt₁₀^– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane