Experimental and theoretical studies of single excess electrons in sodium chloride cluster anions

Xia, Peng; Yu, Naichang; Bloomfield, L. A.

doi:10.1103/physrevb.47.10040

Cited by 17 publications

(31 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…An analogous conclusion has been established by others. [1][2][3]5 According to our finding, 2 -lies 2.405 eV below the energy of the two isolated neutral NaCl monomers, and 0.332 eV below the energy of the neutral rhombic global minimum 3 (see Figure 2).…”

Section: Anionic Species 321 Geometries and Relative Stabilitiesmentioning

confidence: 99%

“…3,14,15 Although reliable and informative, the experimental measurements cannot determine the geometrical structure of the anion or neutral species. In contrast, theoretical treatments, especially ab initio methods, are able to provide precise information about the origin of the electron binding by describing the potential responsible for it.…”

Section: Binding Of An Excess Electron To Sodium Chloridementioning

confidence: 99%

“…3 This value comes from the photoelectron and photodetachment spectra performed for a variety of stoichiometric cluster anions (NaCl) n -(where n ) 2-13). Earlier, this group reported the value of 1.25 ( 0.01 eV by means of their photodetachment threshold measurements on sodium chloride cluster anions in the plume of laser-vaporized sodium chloride.…”

Section: (Nacl) 2 - the Current Statusmentioning

confidence: 99%

“…Substantial current interest in binding an excess electron to ionic clusters produced a significant number of manuscripts devoted to such phenomenon over the past two decades. [1][2][3][4][5][6][7][8][9][10] The study of such clusters can provide valuable information about the connection between the properties of the isolated atoms, molecules, or ions and those of the bulk material. In addition, clusters with excess electrons exhibit diverse electron binding motifs, especially as the cluster sizes increase.…”

Section: Binding Of An Excess Electron To Sodium Chloridementioning

confidence: 99%

See 3 more Smart Citations

First Evidence of Rhombic (NaCl)₂^‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

2003

View full text Add to dashboard Cite

The possibility of electron binding to sodium chloride dimers in the gas-phase was studied at the coupled cluster level with single, double, and noniterative triple excitations using aug-cc-pVDZ+6s6p4d basis sets. It was found that three kinds of anions can be formedsquasi-linear dipole-bound, nearly rhombic quadrupolebound, and linear solvated-electron anions. In contrast to the earlier results, it was found that the rhombic neutral dimer (which is the neutral global minimum) does bind an excess electron to form an electronically stable anion of quadrupole nature. The global minimum on the ground-state anionic potential energy surface corresponds to the dipole-bound anion of quasi-linear structure (NaCl‚‚‚NaCl) -whose vertical electron binding energy is 12 051 cm -1 . It was also found that solvated-electron structure (ClNa‚‚‚NaCl) -is considerably higher in energy than the anionic global minimum but its vertical electron detachment energy is significantly larger (i.e., 21 306 cm -1 ). The nearly rhombic (NaCl) 2 -lies only 0.181 eV above the anionic global minimum but below the global minimum of the neutral species.

show abstract

Section: Anionic Species 321 Geometries and Relative Stabilitiesmentioning

confidence: 99%

Section: Binding Of An Excess Electron To Sodium Chloridementioning

confidence: 99%

Section: (Nacl) 2 - the Current Statusmentioning

confidence: 99%

Section: Binding Of An Excess Electron To Sodium Chloridementioning

confidence: 99%

See 2 more Smart Citations

First Evidence of Rhombic (NaCl)₂^‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

2003

View full text Add to dashboard Cite

show abstract

“…PACS numbers: 36.40.+d, 33.60.-q, 33.80.Eh, 78.50.-w Recent studies have significantly increased our understanding of how a single excess electron is accommodated in an alkali-halide cluster [1][2][3][4][5][6][7]. These experiments and calculations provide insight both into the properties of an interesting class of ionic molecules and into how singleelectron defects in ionic solids develop out of molecular structure.…”

mentioning

confidence: 99%

Accommodation of two excess electrons in sodium chloride cluster anions

Xia

Bloomfield

1993

Phys. Rev. Lett.

Self Cite

View full text Add to dashboard Cite

We report photoelectron spectra of sodium chloride cluster anions, (NaCl)nNa~ (n = 1-21), which contain two excess electrons. We observe three distinct types of spectra, corresponding to three different modes for accommodating the two electrons. Our evidence suggests that, in some clusters, the electrons form spin pairs that either occupy a single anion vacancy as an F' color center or localize on a Na"^ cation to form a Na~ anion. In other clusters, the two electrons separately occupy a pair of anion vacancies as a double F color center.

show abstract

Ionization energies of K₂X (X = F, Cl, Br, I) clusters

Veličković

Veljković

Perić-Grujić

et al. 2011

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

The electronic structure and properties of dipotassiummonohalides are important for understanding the unique physical and chemical behavior of M(n)X systems. In the present study, K(2) X (here X=F, Cl, Br, I) clusters were generated in the vapor over salts of the corresponding potassium halide, using a magnetic sector thermal ionization mass spectrometer. The ionization energies obtained for K(2)F, K(2)Cl, K(2)Br, and K(2)I molecules were 3.82 ± 0.1 eV, 3.68 ± 0.1 eV, 3.95 ± 0.1 eV, and 3.92 ± 0.1, respectively. These experimental values of ionization energies for K(2) X (X=F, Br, and I) are presented for the first time. The ionization energy of K(2)Cl determined by thermal ionization corresponds to previous results obtained by photoionization mass spectrometry, and it agrees with the theoretical ionization energy calculated by the ab initio method. The presently obtained results support previous theoretical predictions that the excess electron in dipotassiummonohalide clusters is delocalized over two potassium atoms, which is characteristic for F-center clusters.

show abstract

Experimental and theoretical studies of single excess electrons in sodium chloride cluster anions

Cited by 17 publications

References 16 publications

First Evidence of Rhombic (NaCl)₂^‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

First Evidence of Rhombic (NaCl)₂^‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

Accommodation of two excess electrons in sodium chloride cluster anions

Ionization energies of K₂X (X = F, Cl, Br, I) clusters

Contact Info

Product

Resources

About

Experimental and theoretical studies of single excess electrons in sodium chloride cluster anions

Cited by 17 publications

References 16 publications

First Evidence of Rhombic (NaCl)2‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

First Evidence of Rhombic (NaCl)2‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

Accommodation of two excess electrons in sodium chloride cluster anions

Ionization energies of K2X (X = F, Cl, Br, I) clusters

Contact Info

Product

Resources

About

First Evidence of Rhombic (NaCl)₂^‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

First Evidence of Rhombic (NaCl)₂^‐. Ab initio Reexamination of the Sodium Chloride Dimer Anion.

Ionization energies of K₂X (X = F, Cl, Br, I) clusters