Theoretical study of neutral bismuth-copper, bismuth-silver and bismuth-gold clusters

Rangel, Eduardo; Sansores, Luis Enrique

doi:10.1140/epjd/e2013-40319-7

Cited by 11 publications

(18 citation statements)

References 29 publications

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“…[14][15][16][17][18][19][20] There have been theoretical investigations about the electronic and structural properties of neutral and anionic Bi clusters, 21-26 as well as binary Bi clusters. [27][28][29][30][31][32] The structures of cationic bismuth clusters have been probed experimentally by ion mobility and trapped ion electron diffraction. 33 In the current article, we report a PES study of two Bi-containing molecular species, a diatomic BiAu − and a BiBO − complex, to examine the bonding properties of Bi with Au and boronyl.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron Spectroscopy of BiAu^– and BiBO^–: Further Evidence of the Analogy between Au and Boronyl

2015

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Boronyl (BO) is a monovalent σ radical with a B≡O triple bond. Its chemistry has remained relatively unknown, though analogy has been established for BO with monovalent atoms, such as H or Au. Here we report a photoelectron spectroscopic study of BiAu(-) and BiBO(-), showing further evidence of the analogy between Au and BO. The photoelectron spectra of BiAu(-) and BiBO(-) are found to be similar, suggesting that they possess similar electronic structure and chemical bonding. The electron affinities of BiAu and BiBO are measured to be 1.38(4) and 1.84(3) eV, respectively. The ground states of both BiAu and BiBO are shown to be a triplet (X (3)Σ(-)). In addition, vibrational structures are resolved in the spectra of BiBO(-). Two vibrational frequencies at 320(30) and 1860(50) cm(-1) are measured for the ground state of BiBO, corresponding to the Bi-B and B-O stretching modes, respectively. The low-lying electronic excited states of BiAu and BiBO are also found to be similar: their first four excited states are A (1)Δ, B (1)Σ(+), C (3)Π, and D (1)Π, with excitation energies at 0.71, 1.29, 2.54, and 2.67 eV for BiAu and 0.63, 1.26, 3.68, and 3.82 eV for BiBO, respectively, above the (3)Σ(-) ground state. Weak photoelectron features related to two-electron detachment transitions are also observed for both anions because of strong electron correlation effects in the ground state of the anions.

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Section: Introductionmentioning

confidence: 99%

Photoelectron Spectroscopy of BiAu^– and BiBO^–: Further Evidence of the Analogy between Au and Boronyl

2015

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“…Pople's basis set

6 - 311 + + G (d, p)

was used for copper atoms. This method was implemented in Gaussian 09 and has been tested previously comparing it with CCSD and CCSDT methods . That comparison was done with calculations of energetic, geometric, and vibrational properties of binary and ternary bismuth‐copper nanoclusters.…”

Section: Methodsmentioning

confidence: 99%

“…Bimetallic clusters of bismuth with copper and other elements have been studied previously . Yamada and coworkers synthesized cationic nanoclusters of bismuth and copper, produced by a gas aggregation source, using time‐of‐flight mass spectrometry to investigate .…”

Section: Introductionmentioning

confidence: 99%

“…This synthesis, revealed several magic numbers for mono and bimetallic clusters, explained by the jellium shell model and Wade's rules ( polyhedral skeletal electron pair theory ). These observations have been compared among small nanoclusters, undertaking calculations for electronic structure at DFT level …”

Section: Introductionmentioning

confidence: 99%

“…Bimetallic clusters of bismuth with copper and other elements have been studied previously. [31][32][33] Yamada and coworkers synthesized cationic nanoclusters of bismuth and copper, produced by a gas aggregation source, using time-of-flight mass spectrometry to investigate. [31] This synthesis, revealed several magic numbers for mono and bimetallic clusters, explained by the jellium shell model and Wade's rules (polyhedral skeletal electron pair theory).…”

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confidence: 99%

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Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth‐copper nanoclusters; Bi_m Cu_n

Miralrio

Hernández–Hernández

Pescador-Rojas

et al. 2017

Int J of Quantum Chemistry

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Inspired by the experimental discovery of magic numbers we present a first study using density functional theory for the structure and properties of neutral and cationic Bi6Cu3 and Bi5Cu2 clusters. Our results confirm predictions based on Wade's rules. The closed electron shells, characteristic of cationic clusters help impose enhanced stability, while also complying with Wade's rules. Charge distribution analysis, as well as electrostatic potential maps show that in almost all cases, Bi atoms donate charges to Cu atoms. According to the analysis of condensed Fukui indices, Cu atoms inside both clusters are not reactive. Contrastingly, Bi atoms are reactive and may be targeted by different types of attack. This study of the electronic properties may thus help to determine experimental strategies with the capacity to enhance the synthesis of catalysts.

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Bismuth Infrared Star: Being at a Glance

Pozdeev

Rublev

Boldyrev

2023

Chemistry A European J

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Bismuth polycations have garnered significant attention from researchers due to their extraordinary and counter‐intuitive structures and stoichiometries. Despite extensive experimental and theoretical investigations, our understanding of the bonding in such clusters remains insufficient. In this study, we conducted an AdNDP bonding analysis to elucidate the bonding characteristics using both homoatomic and heteroatomic bismuth clusters with various stoichiometries. By analyzing the calculated nucleus‐independent chemical shift data, we confirmed the aromatic nature of these species. We identified some universal bonding patterns that can be applied to a range of homoatomic and heteroatomic bismuth clusters. Additionally, we performed calculations of absorbance and fluorescence spectra to gain insights into the near‐infrared emission and establish a potential correlation between absorbance and the identified bonding patterns.

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Theoretical study of neutral bismuth-copper, bismuth-silver and bismuth-gold clusters

Cited by 11 publications

References 29 publications

Photoelectron Spectroscopy of BiAu^– and BiBO^–: Further Evidence of the Analogy between Au and Boronyl

Photoelectron Spectroscopy of BiAu^– and BiBO^–: Further Evidence of the Analogy between Au and Boronyl

Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth‐copper nanoclusters; Bi_m Cu_n

Bismuth Infrared Star: Being at a Glance

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Theoretical study of neutral bismuth-copper, bismuth-silver and bismuth-gold clusters

Cited by 11 publications

References 29 publications

Photoelectron Spectroscopy of BiAu– and BiBO–: Further Evidence of the Analogy between Au and Boronyl

Photoelectron Spectroscopy of BiAu– and BiBO–: Further Evidence of the Analogy between Au and Boronyl

Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth‐copper nanoclusters; Bim Cun

Bismuth Infrared Star: Being at a Glance

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Photoelectron Spectroscopy of BiAu^– and BiBO^–: Further Evidence of the Analogy between Au and Boronyl

Photoelectron Spectroscopy of BiAu^– and BiBO^–: Further Evidence of the Analogy between Au and Boronyl

Theoretical study of the stability and properties of magic numbers (m = 5, n = 2) and (m = 6, n = 3) of bimetallic bismuth‐copper nanoclusters; Bi_m Cu_n