Static and dynamical isomerization of Cu38 cluster

Zhang, Chuanchuan; Duan, Haiming; Lv, Xin; Cao, Biaobing; Abliz, Ablat; Wu, Zhaofeng

doi:10.1038/s41598-019-44055-z

Cited by 17 publications

(19 citation statements)

References 35 publications

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“…as the low-energy structure. The Highest Occupied Molecular Orbital (HOMO)-Lowest Unoccupied Molecular Orbital (LUMO) gap of the IMI structure is 0.24 eV (0.356 eV reported in previous DFT studies(Zhang et al, 2019). In contrast, the HOMO-LUMO gap for the IIMI structure is 0.30 eV.…”

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confidence: 77%

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

et al. 2022

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The relative populations of Cu38 isomers depend to a great extent on the temperature. Density functional theory and nanothermodynamics can be combined to compute the geometrical optimization of isomers and their spectroscopic properties in an approximate manner. In this article, we investigate entropy-driven isomer distributions of Cu38 clusters and the effect of temperature on their IR spectra. An extensive, systematic global search is performed on the potential and free energy surfaces of Cu38 using a two-stage strategy to identify the lowest-energy structure and its low-energy neighbors. The effects of temperature on the populations and IR spectra are considered via Boltzmann factors. The computed IR spectrum of each isomer is multiplied by its corresponding Boltzmann weight at finite temperature. Then, they are summed together to produce a final temperature-dependent, Boltzmann-weighted spectrum. Our results show that the disordered structure dominates at high temperatures and the overall Boltzmann-weighted spectrum is composed of a mixture of spectra from several individual isomers.

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confidence: 77%

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

et al. 2022

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“…In addition to that gold is a good conductor of heat and electricity, and is unaffected by air and most reagents. Noble-metal (Cu, Ag, and Au) clusters have attracted much attention in scientific and technological fields because of their thermodynamic, electronic, optical and catalytic properties in nano-materials [4,5].…”

Section: Introductionmentioning

confidence: 99%

“…Most recently, many researchers have observed that, beyond Au −1 25 , the lowsymmetry core-shell structures dominate the low-energy clusters, and the hollowcage structures are unlikely to exist in larger size due to the strong relativistic effects [14]. Chuanchuan Zhang et al, [5], worked on the lowest-energy geometrical and electronic structures of Cu −1 38 clusters which are investigated by density functional calculations combined with a genetic algorithm based on a many body semi-empirical interatomic potential, the traditional FCC-truncated Octahedron (OH) and an incomplete-Mackay icosahedron (IMI) are recognized as the two lowest energy structures (energetically degenerate isomers) but with different electronic structures: a semiconductor-type with the energy-gap of 0.356 eV for the IMI and a metallic-type with negligible gap for the OH, which is in good agreement with the experimental results. The electron affinity and ionization potential of Cu −1 38 are also discussed and compared with the observations of the ultraviolet photoelectron spectroscopy experiments.…”

Section: Introductionmentioning

confidence: 99%

A Medium-Sized Nanoclusters Au38: A Numerical Finite-Difference Method with DFTB Approach

Vishwanathan¹

2020

Preprint

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We present a vibrational spectrum analysis ofAu38cluster, with energy(-4.95 eV/atom) having a group symmetry C1. We have carried out DFTB calculation by using the numerical finite-difference method and extracted the required force constants. Our calculations have confirmed with the experimental results, that is, a thermodynamically very stable structure cannot be crystalline, but having a high probability of amorphus. The lowest energy geometrical structures are being confirmed by comparison (of the nuclei coordination numbers) of the different axis of rotations at a standard orientation of crystal shape. Moreover, we have accurately predicted the vibrational frequency range from 1.62 to 298.53 cm−1at ∆E = 0. Significantly, the spectrum has shown 10 sets of double state degeneracy and the rest of the 88 spectrum’s are having independent single state degeneracy. Amazingly, at NVM 101,102 that gives a pair of degeneracy {238.54, 238.89} cm−1 that has occurred within the range of Mid Infrared MIR, IR-C 3330-200 cm−1. Nevertheless, our investigation has revealed that the vibrational spectrum strongly depends upon the size, shape, and structure, as well as, stretching and bending vibrations of the atoms.

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Section: Introductionmentioning

confidence: 99%

Au25: A Tip-enhanced, Spinning Top - Core-Shell? The Brightest Molecular Super Star Among the Nanoclusters, Au21-25(C1)

Vishwanathan

2020

Preprint

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The geometries and vibrational frequency of the stable AuN clusters with N = 21 to 25 are presented through the global structure re-optimization study. The finite-differentiation method has been implemented within the density-functionaltight-binding (DFTB) approach. The effect of the range of interatomic forces was calculated and the desired set of system eigenfrequencies (3N-6) is obtained by diagonalization of the symmetric positive semidefinite Hessian matrix. We have observed the vibrational spectral ranges of between 2.88 and 328.25 cm-1 Δ E=0, and even the minute details of the very lower frequencies were occupied in some clusters at the beginning of NVM itself which comes even below the scale of Far Infrared FIR, IR-C 200-10 cm-1. Significantly, some of the clusters spectrums are with double state degeneracy and the rest of them are having single state degeneracy. Nevertheless, our investigation has revealed that the vibrational spectrum strongly depends upon the size, shape, and structure, as well as, stretching and bending vibrations of the atoms.

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Static and dynamical isomerization of Cu38 cluster

Cited by 17 publications

References 35 publications

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations

A Medium-Sized Nanoclusters Au38: A Numerical Finite-Difference Method with DFTB Approach

Au25: A Tip-enhanced, Spinning Top - Core-Shell? The Brightest Molecular Super Star Among the Nanoclusters, Au21-25(C1)

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