The selenium clusters Sen (n=1–5) and their anions: Structures and electron affinities

Xu, Wei; Bai, Wangjun

doi:10.1016/j.theochem.2007.12.040

Cited by 17 publications

(20 citation statements)

References 50 publications

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“…Our structural parameters agree fairly well with those previously obtained for the Se n (n = 2-4) clusters at the B3LYP/6-31G* and B3LYP/DZP?? levels [36,49], for Se 5 at the B3LYP/ 6-311?G(d,p) and B3LYP/DZP?? levels [40,49] and for Se 6 and Se 8 at the PBE0/cc-pVTZ and PBE0/6-311G(d) levels [41].…”

Section: Structures and Energeticsmentioning

confidence: 99%

“…levels [36,49], for Se 5 at the B3LYP/ 6-311?G(d,p) and B3LYP/DZP?? levels [40,49] and for Se 6 and Se 8 at the PBE0/cc-pVTZ and PBE0/6-311G(d) levels [41]. In addition, for the Se 2 , Se 6 and Se 8 clusters, the present calculated gas-phase geometries are in reasonable agreement with the experimental ones determined in the solid (within 0.03-0.04 Å ) [16][17][18].…”

Section: Structures and Energeticsmentioning

confidence: 99%

“…6 we report the B3LYP/aug-cc-pVDZ VEA values as a function of the cluster size. To the best of our knowledge experimental adiabatic electron affinities (AEAs) values are available only for Se 2 (AEA = 1.94 ± 0.07 eV) and Se 3 (AEA [ 2.2 eV) [89], while theoretical VEA and AEA estimates were previously obtained up to the Se 8 cluster using various DFT functionals [44,49]. For all the investigated clusters the VEA values are positive (in the range 1.34-2.75 eV), implying that the anion is more stable than the parent neutral state.…”

Section: Ionization Energies and Electron Affinitiesmentioning

confidence: 99%

“…Selenium clusters adsorbed into zeolite channels are bonded to each other and to the host matrices by van der Waals forces controlled by the polarizabilities of the clusters [21,35]. On the theoretical side, geometries, relative stabilities, binding energies of selenium clusters are available from the literature [12,[36][37][38][39][40][41][42][43][44][45][46][47][48][49].…”

Section: Introductionmentioning

confidence: 99%

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Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Alparone

2012

Theor Chem Acc

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The geometries, relative stabilities, binding energies, second-order difference of total energy (D 2 E), vertical ionization energies (VIEs), vertical electron affinities (VEAs) and dipole polarizabilities of neutral Se 2 and cyclic Se n (n = 3-12) clusters have been systematically investigated using conventional ab initio [HF, MP2, MP3, MP4, CCSD, CCSD(T)] and density functional theory (B3LYP, CAM-B3LYP) levels with the Dunning's correlation-consistent (cc-pVDZ, aug-cc-pVDZ, d-aug-ccpVDZ and aug-cc-pVTZ) and Sadlej (POL and POL-DK) basis sets. For each cluster size, various structural isomers have been considered and optimized to search for the lowest-energy structure. The effects of the geometry, basis set and theoretical level on the calculated properties have been discussed. The relative stability of the clusters has been analyzed using binding energy per atom, D 2 E and VIE-VEA gap. The computed binding energies and VIEs have been compared with the available observed data. The calculated properties show a strong dependence upon the size and geometry of the cluster. The even-numbered Se n with n = 6 and 8 are predicted to be relatively stable clusters. The physico-chemical properties of selenium clusters have been compared to those of the sulphur homologues. On passing from sulphur to selenium clusters the binding energy per atom decreases, whereas the mean dipole polarizability per atom increases.

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Section: Structures and Energeticsmentioning

confidence: 99%

Section: Structures and Energeticsmentioning

confidence: 99%

Section: Ionization Energies and Electron Affinitiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Alparone

2012

Theor Chem Acc

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“…These systems are particularly reactive, so the description of their global potential energy surfaces could be greatly improved from the use of hyperspherical coordinates that well describe the modes of vibration as so as the dissociative channels. Another interesting perspective is to extend the hyperspherical parameterizations for the description of clusters of phosphours and others atoms, such as silicon [36,37], aluminum [38], and selenium [39].…”

Section: Conclusion and Remarksmentioning

confidence: 99%

Analysis of vibrational modes of the P₄ molecule through hyperspherical variants of the local orthogonal coordinates: The limit of dissociation in dimers

Ragni

Prudente

Bitencourt

et al. 2010

Int J of Quantum Chemistry

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ABSTRACT:In this work, we discuss the representation in different orthogonal coordinates sets of highly symmetric P 4 molecule whose equilibrium configuration is tetrahedral. For this purpose, the H (or diatom-diatom) and Wigner orthogonal representations are used to study the singlet (ground) electronic state of the title molecule, whereas the V (or diatom-satellites) scheme is used in the triplet electronic state analysis. The equilibrium geometries and the respective electronic energies of P n , n = 1, . . . , 4, are determined using the coupled cluster and DFT methodologies. Moreover, the vibrational harmonic modes and the minimum energy path of the P 4 dissociation in P 2 dimers are calculated within DFT procedure. From these calculations, the diatom-diatom and Wigner vectors are used to analyze the behavior of vibrational modes, and the possible fragmentation channels (P 4 → 2P 2 , P 3 + P, P 2 + 2P, 4P) are discussed. The presented results are compared, when available, with previous theoretical and experimental ones.

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Laser Ablation Synthesis of Gold Selenides by using a Mass Spectrometer as a Synthesizer: Laser Desorption Ionization Time‐of‐Flight Mass Spectrometry

Prokeš

Kubáček

Peña‐Méndez

et al. 2016

Chemistry A European J

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Methods for the rapid construction of new chemical motifs have the potential to accelerate the development of nanoscience. The synthesis of new chemical entities by laser ablation has been systematically demonstrated by using mixtures of gold and selenium. The compounds generated are detected by time-of-flight mass spectrometry and, for selected compounds, the structure is investigated by using density functional theory optimization. In total, 67 new gold selenide clusters have been synthesized, demonstrating an unsuspected richness in gold chemistry. Chemical species generated in the gas phase might inspire new routes for the synthesis of novel compounds in the solid state.

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The selenium clusters Sen (n=1–5) and their anions: Structures and electron affinities

Cited by 17 publications

References 50 publications

Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Analysis of vibrational modes of the P₄ molecule through hyperspherical variants of the local orthogonal coordinates: The limit of dissociation in dimers

Laser Ablation Synthesis of Gold Selenides by using a Mass Spectrometer as a Synthesizer: Laser Desorption Ionization Time‐of‐Flight Mass Spectrometry

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The selenium clusters Sen (n=1–5) and their anions: Structures and electron affinities

Cited by 17 publications

References 50 publications

Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Analysis of vibrational modes of the P4 molecule through hyperspherical variants of the local orthogonal coordinates: The limit of dissociation in dimers

Laser Ablation Synthesis of Gold Selenides by using a Mass Spectrometer as a Synthesizer: Laser Desorption Ionization Time‐of‐Flight Mass Spectrometry

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Analysis of vibrational modes of the P₄ molecule through hyperspherical variants of the local orthogonal coordinates: The limit of dissociation in dimers