Ground state properties and optical response of LixNa4−x, x=0–4: An a b i n i t i o study

Abstract

Articles you may be interested inElectronic structure and ground state properties of A4[Cu4O4] (A=Li, Na, K and Rb): A first principle study AIP Conf. A b i n i t i o ground state properties of neutral X2Y and ionic X2Y+ (X,Y=Li, Na, K) alkali trimers J. Chem. Phys. 87, 2854 (1987); 10.1063/1.453073 Groundstate properties of alkali dimers and their cations (including the elements Li, Na, and K) from a b i n i t i o calculations with effective core polarization potentialsThe ground state properties of Lix Na 4 _ x (x = 0-4) were investigated using extended basis Hartree-Fock calculations. The existence of substitution isomers was found for the mixed alkali clusters and planar singlet ground states were found for all clusters, including the isomers. The optical response of the clusters was modeled via configuration interactionsingles (CIS) in the hope of helping to interpret the experimental data. CIS results were found comparable to experiment at lower excitation energies, but inadequate at higher energies due to the neglect of doubles and higher excitations. Some exploration of the excited state surfaces of Li4 and of one isomer of Liz Na z is also reported. Comparisons are made between CIS calculations, experiment, and multireference doubly excited configuration interaction calculations.

Structures and charge distributions of cationic and neutral Li X (X = Na and K)

“…Calculations [18][19][20] on the Li 2 Na 2 cluster indicates that the most stable neutral isomer is a rhombus ( 1 A g , D 2h ) configuration Fig. 1(i).…”

“…Dahlseid et al [19] and others [18,21] investigated several different neutral Li 3 Na isomers with ab initio and DFT methods. We support their predictions that the energetically most favorable isomer is the planar rhombus ( 1 A 1 , C 2v ) Fig.…”

“…2, 8, 18, 20, etc. Many theoretical calculations have been carried out for alkali metal clusters, however, most studies were focused on the pure alkali metal clusters [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17], nevertheless much less is known for the mixed Li-Na or Li-K clusters [18][19][20][21][22][23][24][25].…”

“…In recent years a large number of binary clusters of lithium with some metallic or nonmetallic elements including sodium, aluminum, fluorine etc have been produced by laser vaporization of various lithium targets in high vacuum [18][19][20][21][22]26,27]. However the laboratory spectroscopy has not yet been well explained due to the lack of the reliable information of their geometrical and electronic structures.…”

“…However the laboratory spectroscopy has not yet been well explained due to the lack of the reliable information of their geometrical and electronic structures. Despite the geometrical arrangements of Li n Na m (n + m < 5) have been studied [18][19][20][21][22][23][24][25], their electronic charge distributions have not been reported. Deshpande et al [28,29] studies Li n Na and Na n Li (0 < n < 13) clusters with ab initio molecular dynamic method, however, the reliable geometrical structures and charge distributions of these clusters have not been given due to the limitation of the molecular dynamic methods.…”