Geometries and stabilities of Ag-doped Sin (n=1–13) clusters: A first-principles study

Chuang, Feng‐Chuan; Hsieh, Yun-Yi; Hsu, Chih-Chiang; Albao, Marvin A.

doi:10.1063/1.2775447

Cited by 52 publications

(30 citation statements)

References 30 publications

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“…2), which is similar to the favorable structures of Na@Sn 5 0/− , 24 Cu@Si 5 − , 47 and Ag@Si 5 . 51 The VDE of 5A is calculated to be 2.45 eV, which is in accord with the experimental value of 2.49 eV (Table I). A planar structure (5B) is predicted to be 2.37 eV higher in energy than 5A.…”

Section: A Ag@pb 5 −supporting

confidence: 75%

Photoelectron velocity-map imaging signature of structural evolution of silver-doped lead Zintl anions

Xie

Qin

et al. 2012

The Journal of Chemical Physics

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A set of silver-doped lead Zintl anions, Ag@Pb n − (n = 5-12), have been studied using photoelectron velocity-map imaging spectroscopy and quantum chemical calculation. The structures of Ag@Pb n − (n = 7-9, 11) built upon a square pyramid base, hitherto not considered, were assigned. Overall agreement between the experimental and calculated photoelectron spectra as well as vertical detachment energies allows for structural evolution to be established. The silver atom prefers to stay outside in the n ≤ 6 clusters and intends to be encapsulated by the lead atoms in n > 6. A stable endohedral cage with bicapped square antiprism structure is formed at n = 10, the endohedral structure of which persists for the larger clusters. Especially, these Ag@Pb n − anions have been found to undergo a transition between square pyramid and pentagonal pyramid molecular structures at n = 11.

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Section: A Ag@pb 5 −supporting

confidence: 75%

Photoelectron velocity-map imaging signature of structural evolution of silver-doped lead Zintl anions

Xie

Qin

et al. 2012

The Journal of Chemical Physics

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“…[27] The lowest energy isomer of Si7Ag + has the edge capped pentagonal bipyramidal structure of Si7 + [27] with the Ag atom at the equatorial position and was previously predicted. [31,32] This structure is similar to that of the cationic Si8 + [27] and to those of Si7Cu + [26] and Si7Mn + . [23] .…”

supporting

confidence: 52%

“…Structures available in the literature for metal doped silicon clusters are taken as initial configurations. [8,26,31,32] A global optimization basin−hopping approach on the BP-86/def-SVP level was applied to search for a large number of possible geometrical arrangements before tighter optimization, for details see ref. [39].…”

Section: Methodsmentioning

confidence: 99%

“…[30] Chuang et al predicted by first−principles calculations that SinAg clusters (n = 1−13) are all exohedral with the Ag atom capping the pure Sin clusters. [31] Another computational study of geometries and electronic properties of SinAg (n = 1−15) clusters has been carried out by D. H. Ziella et al [32] In contrast to the work of Chuang et al, they found endohedral geometries for SinAg with n > 10. Recently, Kong et al investigated the structural evolution and electronic properties of SinAg − (n = 3−12) using anion photoelectron spectroscopy in combination with DFT calculations and found that those clusters have exohedral structures with the Ag atom occupying a low coordinated site.…”

Section: Introductionmentioning

confidence: 99%

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The Geometric Structure of Silver‐Doped Silicon Clusters

Li¹,

Lyon²,

Woodham³

et al. 2014

ChemPhysChem

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Cationic silver-doped silicon clusters, Si_nAg⁺ (n=6–15), are studied using infrared multiple photon dissociation in combination with density functional theory computations. Candidate structures are identified using a basin-hopping global optimizations method. Based on the comparison of experimental and calculated IR spectra for the identified low-energy isomers, structures are assigned. It is found that all investigated clusters have exohedral structures, that is, the Ag atom is located at the surface. This is a surprising result because many transition-metal dopant atoms have been shown to induce the formation of endohedral silicon clusters. The silicon framework of Si_nAg⁺ (n=7–9) has a pentagonal bipyramidal building block, whereas the larger Si_nAg⁺ (n=10–12, 14, 15) clusters have trigonal prism-based structures. On comparing the structures of Si_nAg⁺ with those of Si_nCu⁺ (for n=6–11) it is found that both Cu and Ag adsorb on a surface site of bare Si_n⁺ clusters. However, the Ag dopant atom takes a lower coordinated site and is more weakly bound to the Si_n⁺ framework than the Cu dopant atom

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“…13 However, it has been found that silicon clusters can be stabilized by doping with transition metal (TM) atoms, [14][15][16] and by now a great number of studies, both experimentally [17][18][19][20][21][22][23][24][25][26][27][28][29] and theoretically, [30][31][32][33][34][35][36] have explored the structures and electronic properties of TM-doped silicon clusters for their potential use in silicon-based nanomaterials. In fact, doping silicon clusters with appropriate transition metal atoms [37][38][39][40][41] can reduce the number of dangling bonds on the cluster surface or even fully saturate them via pd hybridization, and thereby change the geometrical structures and chemical reactivities compared to pure silicon clusters. Accordingly, novel physical and chemical properties of transition-metal doped silicon clusters, e.g., size-specific stability, 30,42 magnetic, 17,28,37,39,43 and optical properties, 44 open up many new and exciting applications, for instance, for silicon-based nano-devices in optoelectronics, tunable lasers, and sensors.…”

Section: Introductionmentioning

confidence: 99%

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Claes

Haertelt

et al. 2016

Phys. Chem. Chem. Phys.

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In this work, the structures of cationic Si n Nb + (n = 4-12) clusters are determined using the combination of infrared multiple photon dissociation (IR-MPD) and density functional theory (DFT) calculations. The experimental IR-MPD spectra of the argon complexes of Si n Nb + are assigned by comparison to the calculated IR spectra of low-energy structures of Si n Nb + that are identified using the stochastic 'random kick' algorithm in conjunction with the BP86 GGA functional. It is found that the Nb dopant tends to bind in an apex position of the Si n framework for n = 4-9 and in surface positions with high coordination numbers for n = 10-12. For the larger doped clusters, it is suggested that multiple isomers coexist and contribute to the experimental spectra. The structural evolution of Si n Nb + clusters is similar to V-doped silicon clusters (J. Am. Chem. Soc., 2010, 132, 15589-15602), except for the largest size investigated (n = 12), since V takes an endohedral position in Si 12 V + . The interaction with a Nb atom, with its partially unfilled 4d orbitals leads to a significant stability enhancement of the Si n framework as reflected, e.g. by high binding energies and large HOMO-LUMO gaps.

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Geometries and stabilities of Ag-doped Sin (n=1–13) clusters: A first-principles study

Cited by 52 publications

References 30 publications

Photoelectron velocity-map imaging signature of structural evolution of silver-doped lead Zintl anions

Photoelectron velocity-map imaging signature of structural evolution of silver-doped lead Zintl anions

The Geometric Structure of Silver‐Doped Silicon Clusters

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

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