Electronic structure of small GaAs clusters

Lou, Langhong; Wang, L.; Chibante, L. P. F.; Laaksonen, R. T.; Nordlander, Peter; Smalley, R. E.

doi:10.1063/1.460135

Cited by 122 publications

(92 citation statements)

References 21 publications

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“…While some comparison data from other previous calculations do exist and the calculations are in agreement as to the general structure, we find that our results differ in the details of bond length and bond angle. For the smallest cluster, GaAs 2 , most of the previous work [3,7,8,23] is in agreement as to the overall structure of the cluster; however, there is disagreement on the bond lengths. Our results are in best agreement with the CASSCF results [7], especially when the As As bond length, 2.208Å, is given significance.…”

Section: Bondingmentioning

confidence: 61%

“…This geometry is not an isosceles triangle since the Ga Ga distance is greater than 3Å. The bond angle and bond length are somewhat greater than those from tight binding [24] or the LDA model of DFT [3]. Moving to larger clusters, the tight binding model predicts a rhombus-like geometry of Ga 3 As.…”

Section: Bondingmentioning

confidence: 90%

“…The first computational study, by Lou et al [3], used an LDA technique with numerical atomic orbitals to examine a selection of clusters of up to 10 atoms. Song et al [4] subsequently used MP4 methods with the Hay-Wadt effective core potentials to calculate the structure of stoichiometric clusters of up to four monomer units.…”

Section: Introductionmentioning

confidence: 99%

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Bonding and energetics in small clusters of gallium and arsenic

BelBruno

2003

Heteroatom Chemistry

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Section: Bondingmentioning

confidence: 61%

Section: Bondingmentioning

confidence: 90%

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Bonding and energetics in small clusters of gallium and arsenic

BelBruno

2003

Heteroatom Chemistry

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“…The indium isomers of these compounds are also useful materials for the same purpose. Smalley and co-workers [1][2][3][4][5][6] have made pioneering work on the clusters of gallium arsenide. The followup investigations on the electronic structure and spectroscopic features have been also carried out by these authors using laser photoionization and the time-of-flight mass spectrometry measurement techniques.…”

Section: Introductionmentioning

confidence: 99%

Configuration Interaction Study of the Low-Lying Electronic States of GaBi

2002

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Ab initio based multireference singles and doubles configuration interaction calculations, which include relativistic effective core potentials of the constituting atoms, have been carried out to study the low-lying electronic states of GaBi. Potential energy curves and spectroscopic constants of the electronic states within 46 000 cm -1 of energy have been reported. The ground-state dissociation energy of GaBi is calculated to be 1.24 eV as compared with the observed value of 1.60 ( 0.17 eV. Effects of the spin-orbit coupling on the spectroscopic properties of some low-lying states below 25 000 cm -1 have been studied. A large spin-orbit coupling produces a strong mixing among different Λ-S states and changes the characteristics of the potential energy curves. Several avoided crossings in the potential curves of Ω states of GaBi are also noted. The zero-field splitting of the ground state of GaBi is estimated to be 463 cm + component, which survives the predissociation, are reported to be highly probable. The radiative lifetime of A 3 Π 0 + is estimated, and the component is found to be shortlived. The oscillator strengths of 0 + -0 + and 0 + -1 transitions for the lowest few vibrational levels are reported. A comparison of the electronic spectrum of GaX(X ) P, As, Sb, Bi) molecules has been made.

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“…ZnSe and ZnS clusters have also been studied theoretically by Deglman, et al (11). GaAs clusters have been modeled by various groups including Chelikowsky and coworkers (15,16) and others (17)(18)(19)(20)(21)(22)(23)(24)(25). GaN clusters have also been studied by Pandey and coworkers (26)(27)(28) as well as others (29)(30)(31)(32).…”

mentioning

confidence: 99%

Surface bonding effects in compound semiconductor nanoparticles: II

Farrell¹

2008

Journal of Vacuum Science &Amp; Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena

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Small nanoparticles have a large proportion of their atoms either at or near the surface, and those in clusters are essentially all on the surface. As a consequence, the details of the surface structure are of paramount importance in governing the overall stability of the particle. Just as with bulk materials, factors that determine this stability include "bulk" structure, surface reconstruction, charge balance and hybridization, ionicity, strain, stoichiometry, and the presence of adsorbates. Needless to say, many of these factors, such as charge balance, hybridization and strain, are interdependent. These factors all contribute to the overall binding energy of clusters and small nanoparticles and play a role in determining the deviations from an inverse size dependence that we have previously reported for compound semiconductor materials. Using first-principles density functional theory calculations, we have explored how these factors influence particle stability under a variety of conditions. 2

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Electronic structure of small GaAs clusters

Cited by 122 publications

References 21 publications

Bonding and energetics in small clusters of gallium and arsenic

Bonding and energetics in small clusters of gallium and arsenic

Configuration Interaction Study of the Low-Lying Electronic States of GaBi

Surface bonding effects in compound semiconductor nanoparticles: II

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