Structure, stability and electronic properties of SrSi
 
 n
 
 (
 n
 = 1–12) clusters: Density-functional theory investigation

Zhang, Shuai; Qin, Yi; Ma, Mao-Fen; Lu, Cheng; Li, Gen-Quan

doi:10.1088/1674-1056/23/1/013601

Cited by 5 publications

(2 citation statements)

References 45 publications

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“…[13] It is found that their physical and chemical properties depend on the size, structure, and chemical ordering of their components. [14][15][16][17][18][19] Scholl, [20] Lee et al, [21] Noguez, [22] Dong et al, [23] Gong et al, [24] and Guidez et al [25] revealed that the optical properties of metal clusters depend on their sizes, shapes, metal compositions, and surrounding environments. Baishya et al [26] indicated that more than one isomer of Ag clusters can contribute to the measured spectrum at specific sizes.…”

Section: Introductionmentioning

confidence: 99%

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

Li¹,

Chen²

2014

Chinese Phys. B

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We investigate the effects of shape and single-atom doping on the structural, optical absorption, Raman, and vibrational properties of Ag 13 , Ag 12 Cu 1 , Cu 13 , and Cu 12 Ag 1 clusters by using the (time-dependent) density functional theory. The results show that the most stable structures are cuboctahedron (COh) for Ag 13 and icosahedron (Ih) for Cu 13 , Ag 12 Cu 1core , and Cu 12 Ag 1sur . In the visible-near infrared optical absorption, the transitions consist of the interband and the intraband transitions. Moreover, red shifts are observed as follows: 1) clusters change from Ag 12 Cu 1core to Ag 13 to Ag 12 Cu 1sur with the same motifs, 2) the shapes of pure Ag 13 and Ag 12 Cu 1core clusters change from COh to Ih to decahedron (Dh), 3) the shape of Ag 12 Cu 1sur clusters changes from Ih to COh to Dh, and 4) the shapes of pure Cu 13 and Cu 12 Ag 1 clusters change from Ih to Dh to COh. All of the Raman and vibrational spectra exhibit many significant vibrational modes related to the shapes and the compositions of the clusters. The ranges of vibrational spectra of Ag 13 , Ag 12 Cu 1 or Cu 13 , and Cu 12 Ag 1 clusters become narrower and the vibrational intensities increase as the shape of the clusters changes from Ih to Dh to COh.

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Section: Introductionmentioning

confidence: 99%

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

Li¹,

Chen²

2014

Chinese Phys. B

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“…By examining the electrostatic potential energy maps, one can gain insights into the distribution of charge and the strength of chemical interactions within the clusters [12]. This information can then be used to assess the stability of the clusters and predict their reactivity [13].…”

Section: Introductionmentioning

confidence: 99%

DFT Analysis of Charge Distribution and Electrostatic Potential in SiO 2 Ring Clusters with Different Planar Folds

Mekky

2024

Preprint

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Nano-sized SiO2 ring clusters have been on the rise as intriguing blocks of structures that presently involve multifarious applications. Electric, mechanical, and chemical properties distinguish these. A full picture of their behavior has not been discovered. In our work, we delve into the fundamental aspects of SiO2 ring clusters; the goal being to elucidate their characteristic features and the pathways to an engineer to purpose. We use density functional theory (DFT) calculations for the optimization of geometries, energies, and charges of SiO2 ring clusters. MEP analysis of the molecular surface is also involved to see the electrostatic behavior. The Mulliken charge atomic computations help in deciphering how charge allocation and polarity are dependent on atoms within the clusters. The nucleophilic character of oxygen atoms is very high in comparison with silicon which shows electrophile features. Poles are located at the regions connecting aforementioned atoms, making clusters reactive. The MEP analysis shows the big range of interconnected properties. Considerably, the plane fold- a geometrical classifier- modifies notably the surface potential shapes. Different folds result in distinct charge environments. The one closest atom to the centers of the smallest ring (planar fold) is the crucial factor. It bears symmetry, stability, and reactivity. Getting this influence is very important for the synthesis of the SiO2 ring cluster. In essence, our study connects the theoretical underpinning with the practical ramifications, highlighting the critical interplay between charge allocation, electric potential, and shape features. Through exploiting these perspectives, scientists can bring the production process of cutting-edge nanomaterials to a higher level. Our results prove that nanoscale systems engineering appeared.

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First principles calculation of occupancy, bonding characteristics and alloying effect of Cr, Mo, Ni in bulk α-Fe?

文平¹,

李春福²,

赵毅³

et al. 2014

Acta Phys. Sin.

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Variations of electronic properties of bulk α-Fe(C) due to the addition of Cr, Mo, Ni are studied using the first principles method, which is based on the density functional theory (DFT). Lattice distortion, cohesive energy, density of states, Mulliken charge population, overlap population and charge density differences are calculated by the generalized gradient approximation (GGA)-PW91, and the occupancy, bonding characters and alloying effect of α-Fe(C) after mixing with alloy atoms are explained. Results show that Cr occupies perferentially the corner of α-Fe(C) unit cell, but Mo and Ni occupy the body-center position of the cell perferentially. The mixing with Cr produces the biggest cohesive energe, and that with Ni and Mo in turn produces lower cohensive energy. There coexist the metallic bond, covalent bond, and weaker ionic bond in the unit cell. The bonding orbitals are created by Cr3d with Fe3d, Mo4d with Fe3d, and Ni3d with Fe3d and C2p; the bonding force between Cr and other atoms in the bulk is powerful, and the stability of cell is good, so it helps improve the mechanical strength of steels. The bonding force between Ni and other atoms in the bulk is weaker, but it can also maintain the stability of the cell. Though the bonding force between Mo and other atoms in the bulk is powerful, but the antibonding is so strong, that the statility of the cell reduced greatly. This is harmful to the mechanical strength of steels.

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Structure, stability and electronic properties of SrSi _n ( n = 1–12) clusters: Density-functional theory investigation

Cited by 5 publications

References 45 publications

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

DFT Analysis of Charge Distribution and Electrostatic Potential in SiO 2 Ring Clusters with Different Planar Folds

First principles calculation of occupancy, bonding characteristics and alloying effect of Cr, Mo, Ni in bulk α-Fe?

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Structure, stability and electronic properties of SrSi n ( n = 1–12) clusters: Density-functional theory investigation

Cited by 5 publications

References 45 publications

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

DFT Analysis of Charge Distribution and Electrostatic Potential in SiO 2 Ring Clusters with Different Planar Folds

First principles calculation of occupancy, bonding characteristics and alloying effect of Cr, Mo, Ni in bulk α-Fe?

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Structure, stability and electronic properties of SrSi _n ( n = 1–12) clusters: Density-functional theory investigation