Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) clusters: a density functional modeling

Trivedi, Ravi; Bandyopadhyay, Debashis

doi:10.1007/s10853-018-2002-4

Cited by 27 publications

(24 citation statements)

References 62 publications

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“… 51 Trivedi et al explored the structural stability and electronic and vibrational properties of M@Xn (M = Ag, Au, Co, Pd, Tc, and Zr; X = Ge and Si; n = 10, 12, and 14) with the B3LYP scheme. 52 , 53 Despite performing many theoretical studies on the structural evolution and electronic properties of TM-doped germanium clusters, 17 − 20 , 32 − 54 this work, according to our knowledge, is the first systematic study of charged Ag-doped germanium clusters. Moreover, the lowest-energy structures for neutral AgGe n with n = 7, 9, 10, 11, and 13 calculated in this study differ from those reported previously.…”

Section: Introductionmentioning

confidence: 99%

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe_n^λ with n = 1–13 and λ = −1, 0, and +1

Liu

Yang

2021

ACS Omega

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A systematic investigation of the silver-doped germanium clusters AgGe n with n = 1–13 in the neutral, anionic, and cationic states is performed using the unbiased global search technique combined with a double-density functional scheme. The lowest-energy minima of the clusters are identified based on calculated energies and measured photoelectron spectra (PES). Total atomization energies and thermochemical properties such as electron affinity (EA), ionization potential (IP), binding energy, hardness, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap are obtained and compared with those of pure germanium clusters. For neutral and anionic clusters, although the most stable structures are inconsistent when n = 7–10, their structure patterns have an exohedral structure except for n = 12, which is a highly symmetrical endohedral configuration. For the cationic state, the most stable structures are attaching structures (in which an Ag atom is adsorbed on the Ge n cluster or a Ge atom is adsorbed on the AgGe n –1 cluster) at n = 1–12, and when n = 13, the cage configuration is formed. The analyses of binding energy indicate that doping of an Ag atom into the neutral and charged Ge n clusters decreases their stability. The theoretical EAs of AgGe n clusters agree with the experimental values. The IP of neutral Ge n clusters is decreasing when doped with an Ag atom. The chemical activity of AgGe n is analyzed through HOMO-LUMO gaps and hardness, and the variant trend of both versus cluster size is slightly different. The accuracy of the theoretical analyses in this paper is demonstrated successfully by the agreement between simulated and experimental results such as PES, IP, EA, and binding energy.

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Section: Introductionmentioning

confidence: 99%

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe_n^λ with n = 1–13 and λ = −1, 0, and +1

Liu

Yang

2021

ACS Omega

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“…The calculations to search low lying structures of M@Ge 12 (M = Co, Pd, Tc, and Zr) in this work began with lot of previous geometries where transition metal atom sits at various different position i.e. (1) Substitution (2) Endohedral (3) Exohedral on the basis of optimized Ge 12 and calculated at all possible spin states as reported in the literature [1][2][3][4][5][6][7][8][9][10] . All the initial geometries optimized without any symmetry constraint.…”

Section: Methodsmentioning

confidence: 99%

“…Electronic and structural properties of transition metal encapsulated in germanium clusters are incredibly dynamic area of exploration because of its significant in building block for clusters assembled materials and other expected applications in numerous fields [1][2][3][4][5][6][7][8][9][10] . Without a doubt, doping in silicon confine clusters has additionally stood out because of its applications in nanoelectronic gadgets and building blocks nanomaterials [7][8][9][10] .…”

Section: Introductionmentioning

confidence: 99%

“…The experimetnal examination on TM metal doped Si, Ge, Sn and Pb groups show that the stabilities qualities are identified with development of enclosure like structure just as both host and dopant particles [23] . The transition metal doping in germanium confine clusters give a one of a kind medium to investigating new auxiliary and electronic properties rely upon the group size and doping [1][2][3][4] . In light of our past report [1-4, 12-15, 16] on TM metal doping germanium nanoclusters by utilizing density fnctional theory (DFT) concentrate on unadulterated germanium clusters found that Ge 10 (icosahedral), Ge 12 (Hexagonal crystal) and Ge 16 (Fullerene or Frank-kesper) structures are exceptionally stable hollow clusters groups with a huge inner volume proposing conceivable endohedral doping to frame another class of hybrid nanoclusters with tuned properties.…”

Section: Introductionmentioning

confidence: 99%

“…Recently our group [2] found the role of shell closing model and NICS in the stability of Nb doped germanium group inside the size range of n = 7-18 germanium atom and anticipated hexagonal crystal type geometry is ground state structure. Electronic and optical properties of Ag and Au doped Gen (n = 10, 12, and 14) [3] groups detailed a D 6h hexagonal crystal singlet ground state structure. Thermodynamical and synthetic soundness of Mo@Ge 12 group in the size scope of Ge from 1 to 20 and legitimacy of 18 electron counting rule from the conduct of various determined boundaries has explored by the trivedi et al [4] and they found the hexagonal crystal has least energy in the arrangement.…”

Section: Introductionmentioning

confidence: 99%

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Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters

Trivedi

Mishra

2020

Preprint

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In the present report, the structural stability order and electronic properties of the transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage has been carried out at B3LYP/LANL2DZ ECP level by using spin polarized density functional theory. Initially, we selected five lowest energy structure of neutral TM doped Ge12 cluster with high symmetry point like D6h-symmetric hexagonal prism (HP), the D6d-symmetric hexagonal anti-prism (HAP), D2d-symmetric bi-capped pentagonal prism (BPP), perfect icosahedrons (Ih) and Fullerene type structures. Further, we discussed the electronic origin of stability as well as electronic properties by calculating binding energy, HOMO-LUMO gap, charge transfer mechanism and density of states. We indentified that the Pd, Tc, and Zr encapsulated Ge12 cage with hexagonal prism [HP] structures are minimum energy structures while Co@Ge12 cage prefer HAP structure. The magnitudes of binding energy of the clusters indicate that the doping of 4d transition metal gives most stable structure rather than 3d transition metal Co atom. The large HOMO-LUMO gap and natural bond orbital analysis explain the stability of these clusters using closed shell electronic configuration and the contribution of π and σ bond. Charge transfer mechanism shows that the Tc, Pd and Zr atoms play role as an electron donor in the system whereas Co inclined to accept the electrons. The importances of "d" orbital in localized electrons near the Fermi level are also explained through partial density of states.

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Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Zhang,

Li,

2024

Eur J Inorg Chem

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Carbon family elements (Si, Ge, Sn, Pb) have attracted a lot of attention because of their unique structural features and potential applications in microelectronics industry. Here, the structure, chemical stability, electronic properties, and nonlinear optical properties of neutral and charged Au@X20H20 (X = Si, Ge, Sn, Pb) clusters have been systematically studied using density‐functional theory calculations. Structurally, the neutral/anionic Au@X20H20 (X = Si, Ge, Sn) as well as cationic Au@Pb20H20 possess Au‐endohedral (XH)20 unit, forming fullerene‐like framework, whereas other species are Au‐doped structures with hydrogen‐bridged bond. Analysis of binding energy and HOMO‐LUMO energy gaps reveals that the charged clusters possess high chemical stabilities due to closed‐shell structures. The charge transfers from X20 cage to Au atom, and the Au atom acts as electron acceptor. The Au atom and charged states play an important role in the structural stability, and can effectively modulate the electronic properties of clusters. Interestingly, the neutral Au@X20H20 (X = Si, Sn) clusters possess large first hyperpolarizabilities, especially for Au@Sn20H20, which has remarkably giant value (~5.65 × 10^8 a.u.), and the enhanced NLO behaviors can be further explained by the TDDFT calculation. The work may provide a theoretical reference for further applications considered as novel cluster‐assembled nanomaterials.

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Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) clusters: a density functional modeling

Cited by 27 publications

References 62 publications

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe_n^λ with n = 1–13 and λ = −1, 0, and +1

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe_n^λ with n = 1–13 and λ = −1, 0, and +1

Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

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Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) clusters: a density functional modeling

Cited by 27 publications

References 62 publications

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +1

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +1

Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X20H20 (X=Si, Ge, Sn, Pb) clusters

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Product

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Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe_n^λ with n = 1–13 and λ = −1, 0, and +1

Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe_n^λ with n = 1–13 and λ = −1, 0, and +1

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters