2018
DOI: 10.1039/c8cp04014a
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Density-functional description of alkalides: introducing the alkalide state

Abstract: Alkalides are crystalline salts in which the anion is a negatively charged alkali metal.

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Cited by 9 publications
(25 citation statements)
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“…7,9–30 Recently, based on the characteristics of alkalides and electrides, we have also achieved a series of NLO molecular switches. 23–27 The famous alkalide 31,32 and electride 33 are excess electron compounds, in which alkali metal(s) and localized electron(s), respectively, act as anions for the former and the latter.…”
Section: Introductionmentioning
confidence: 99%
“…7,9–30 Recently, based on the characteristics of alkalides and electrides, we have also achieved a series of NLO molecular switches. 23–27 The famous alkalide 31,32 and electride 33 are excess electron compounds, in which alkali metal(s) and localized electron(s), respectively, act as anions for the former and the latter.…”
Section: Introductionmentioning
confidence: 99%
“…As expected in the electronic structure for the system, the eight highest occupied orbitals (HOMO to HOMO-7) correspond to Na-centered orbitals of s-symmetry, confirming the anionic nature of this atom. Interestingly, in crystalline phases of akalide salts, the calculated electron density around the alkalide is not always spherically symmetric, but this seems to be limited to heavier alkalides than Na – and influenced by the neighboring alkali cation complexes . Certainly, the solvation around the alkalide plays a role it its electronic structure.…”
Section: Resultsmentioning
confidence: 99%
“…Interestingly, in crystalline phases of akalide salts, the calculated electron density around the alkalide is not always spherically symmetric, but this seems to be limited to heavier alkalides than Na − and influenced by the neighboring alkali cation complexes. 37 Certainly, the solvation around the alkalide plays a role it its electronic structure. Our results for g LiX (r) and g NaX (r) extracted from AIMD and EPSR are presented in Figures 4 and 5.…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…Alkalide can serve as excellent regioselective and potent reductants, nonlinear optics (NLO) materials, 3 and offer significantly small band gaps for condensed matter physics. 4 To determine the nature of alkalide, the latest experimental and computational data exhibit that an alkalide species can be chemically controlled and considered as superalkali-alkalide interactions. 5 To expand alkalides's variety, besides traditional alkali metal atoms (Li, Na, and K), coinage metal atoms (Cu, Ag, and Au), superalkali clusters (M 3 O, M = Li, Na, and K), and alkaline earth metal atoms (Be, Mg, and Ca) have been used to provide excess electron sources.…”
Section: Introductionmentioning
confidence: 99%