Characterization of theX
2 ∑+u state of7Li−2 via negative ion photoelectron spectroscopy

Sarkas, H. W.; Arnold, Susan T.; Hendricks, James; Slager, V. L.; Bowen, Kit H.

doi:10.1007/bf01437139

Cited by 27 publications

(20 citation statements)

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“…For the smallest clusters Li 2 and Li � 2 , the ground states are calculated to be 1 AE g and 2 AE u , respectively. These results agree well with previous experimental and theoretical studies [9,46,54]. Low-spin neutral structure Li 3 (C 2v , 2 B 2 ), distorted from D 3h symmetry because of the Jahn-Teller effect, is predicted to be ground-state structure.…”

Section: Geometrical Structuressupporting

confidence: 90%

“…The main objective of this research is to investigate the nature of interaction between lithium and copper atoms, meanwhile, to compare our extensive computational results with previous experimental findings. [41,[44][45][46] The various ground-state structures for Li n Cu � (n ¼ 1-9; � ¼ 0, �1) are also obtained, which can provide significant help for such cluster assembled materials.…”

Section: Introductionmentioning

confidence: 96%

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Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li_nCu^λ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Shao¹,

Kuang²,

Ding³

et al. 2012

Molecular Physics

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2013) Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li n Cu λ (n = 1-9, λ = 0, -1) clusters:compare with pure lithium clusters,The structural evolution, stabilities, and electronic properties of copper-doped lithium Li n Cu (n ¼ 1-9, ¼ 0, �1) clusters have been systematically investigated using a density functional method at PW91PW91 level. Extensive searches for ground-state structures were carried out, and the results showed the copper tends to occupy the most highly coordinated position and form the largest probable number of bonds with lithium atoms. By calculating the binding energies per atom, fragmentation energies and the HOMO-LOMO gaps, we found LiCu, Li 7 Cu, LiCu � , Li 2 Cu � and Li 8 Cu � clusters have the stronger relative stability and enhanced chemical stability. The content and pattern of frontier MOs for the most stable doped isomers were analysed to investigate the bond nature of interaction among Li and Cu atoms. The results show some -type and -type bonds are formed among them, and with small admixture of the Cu d characters. To achieve a deep insight into the electron localization and reliable electronic structure information, the natural population analysis and electron localization function were performed and discussed.

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Section: Geometrical Structuressupporting

confidence: 90%

Section: Introductionmentioning

confidence: 96%

Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li_nCu^λ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Shao¹,

Kuang²,

Ding³

et al. 2012

Molecular Physics

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“…[1][2][3] Thus, it is not surprising that there are only a few reported studies on anionic lithium clusters. [4][5][6][7][8][9][10][11][12][13][14][15] Among these, Li 2 − has received the most attention, but even in this case, peculiarities in its electronic structure can be seen. [4][5][6][7][8][9][10] Studies of larger lithium cluster anions have been fewer.…”

Section: Introductionmentioning

confidence: 99%

Lithium cluster anions: Photoelectron spectroscopy and ab initio calculations

Alexandrova

Boldyrev

et al. 2011

The Journal of Chemical Physics

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Structural and energetic properties of small, deceptively simple anionic clusters of lithium, Li(n)(-), n = 3-7, were determined using a combination of anion photoelectron spectroscopy and ab initio calculations. The most stable isomers of each of these anions, the ones most likely to contribute to the photoelectron spectra, were found using the gradient embedded genetic algorithm program. Subsequently, state-of-the-art ab initio techniques, including time-dependent density functional theory, coupled cluster, and multireference configurational interactions methods, were employed to interpret the experimental spectra.

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“…5 In this source lithium metal is heated to 1300 K, yielding ϳ50 torr of lithium vapor which is coexpanded with 50-150 torr of high purity argon into high vacuum through a 0.15 mm nozzle. A negatively biased hot filament injects low energy electrons directly into the expanding jet in the presence of a predominantly axial magnetic field, thereby generating negative ions.…”

mentioning

confidence: 99%

Photoelectron spectroscopy of alkali metal tetramer anions: The anomalous spectrum of Li−4

Sarkas

Arnold

Hendricks

et al. 1995

The Journal of Chemical Physics

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Microwave spectrum of alkali metal tetrahydroborate. III. Rotational transitions of LiBD4, NaBD4, and KBH4 in the ground vibrational states and molecular structures of MBH4 (M=Li, Na, and K) J. Chem. Phys. 102, 6961 (1995); 10.1063/1.469134Microwave spectrum of alkali metal tetrahydroborate. II. Rotational transitions in the ground and excited vibrational states and molecular structure of LiBH4We present the photoelectron spectrum of Li 4Ϫ . This spectrum displays a spectral pattern that is strikingly different from that of the other alkali tetramer anions. Using the photoelectron spectrum of Li 4Ϫ along with our previously measured photoelectron spectra of Na 4 Ϫ , K 4 Ϫ , and Rb 4 Ϫ plus other existing evidence, we find that Li 4Ϫ does not have a linear geometry, as do the tetramer anions of sodium, potassium, and rubidium. This observation indicates that for both anions and neutrals, lithium clusters appear to take on higher dimensional structures at smaller sizes than do sodium and probably other alkali clusters. By examining the clues found in its photoelectron spectrum, we then speculate as to what the structure of Li 4Ϫ may be and also summarize the present state of theoretical progress on this problem.

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Characterization of theX 2 ∑+u state of7Li−2 via negative ion photoelectron spectroscopy

Abstract: The negative ion photoelectron spectrum of 7Li~-is reported at 488 nm (2.540 eV). Three electronic bands are observed in this spectrum and are assigned to the following photodetachment transitions: 7Li2, 14+ --~_.7 '--2 + 7'

Cited by 27 publications

References 26 publications

Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li_nCu^λ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li_nCu^λ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Lithium cluster anions: Photoelectron spectroscopy and ab initio calculations

Photoelectron spectroscopy of alkali metal tetramer anions: The anomalous spectrum of Li−4

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Characterization of theX 2 ∑+u state of7Li−2 via negative ion photoelectron spectroscopy

Abstract: The negative ion photoelectron spectrum of 7Li~-is reported at 488 nm (2.540 eV). Three electronic bands are observed in this spectrum and are assigned to the following photodetachment transitions: 7Li2, 14+ --~_.7 '--2 + 7'

Cited by 27 publications

References 26 publications

Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic LinCuλ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic LinCuλ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Lithium cluster anions: Photoelectron spectroscopy and ab initio calculations

Photoelectron spectroscopy of alkali metal tetramer anions: The anomalous spectrum of Li−4

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Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li_nCu^λ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters

Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li_nCu^λ(n = 1–9,λ = 0, −1) clusters: compare with pure lithium clusters