A Density Functional Investigation on LinI (n = 1–8) Clusters

Ünal, Arslan; Ayın, Ömer

doi:10.1007/s10876-020-01810-x

Cited by 4 publications

(2 citation statements)

References 41 publications

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“…Li Also the larger Li3-I2 distance [2.970( 3) Å] is in the range of previously reported lithium iodide clusters (2.98 Å). [104][105][106][107][108] The N1 nitrogen atom of the carbazolido-(Fig. 4, B, C), as well as the MIC-ligands, thus coordinate one lithium atom (Li1) and formally another molecule of lithium iodide (Li2-I1 and Li3-I2, respectively).…”

Section: Complex Synthesismentioning

confidence: 99%

Bright luminescent lithium and magnesium carbene complexes

et al. 2021

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Section: Complex Synthesismentioning

confidence: 99%

Bright luminescent lithium and magnesium carbene complexes

et al. 2021

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“…The non-metal doped lithium clusters are one of the systems investigated for the superalkali. The ionisation energies from the experiments and also the theoretical studies reveal that, for example, LinBr(n=2-7) [11], LinClm (0,1+) (n≥m, n=1-6,m=1-3) [12], LinF (n=2-6) [13], LinI (n=2,4,6) [14], and LinI(n=1-8) [15] clusters are the superalkali, and these are monometallic mononuclear superalkalies belonging to the type of MLk+1. Regarding bimetallic superalkali cluster, Sun et al considered the series of bimetallic superalkali cations and explored that Jellium model is the guidance for constructing the metallic superalkali species [16].…”

Section: Introductionmentioning

confidence: 99%

A systematic study on the bimetallic mononuclear LinClK (n=1-6) superalkali clusters

Şentürk

Ekincioğlu

Dogan

2022

Preprint

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The geometrical structures, stabilities and electronic properties of bimetallic mononuclear LinClK(0,+1) (n=1-6) clusters were studied within the density functional theory. From the ground state geometries, the Cl atom prefers the apex position and the K atom is at either side position or at surface. The dissociation energy, second order energy difference and GapHL (HOMO-LUMO gap) points out that LinClK(n=2,4,6) and the LinClK+(n=1,3,5) clusters are more stable. According to their ionization energies, the clusters can be classified as superalkalis, but the systematic study signifying that noticeable ionisation energy difference appears between the smallest bimetallic mononuclear superalkali compound (LiClK) and rest of superalkali species. Upon ionisation, the detached electron is from K atom. The delocalised electrons except the LiClK+ point out that the clusters are hyperlithiated clusters. The delocalization type of 3c/2e is responsible from the higher stability of the closed shell clusters.

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