A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)

We study the electronic structure of small lithium clusters Lin (n = 2 ∼ 8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of liquid. This leads us to propose that we may characterize a metallic bond in terms of the electronic stress tensor. Our proposal is that in addition to the negativity of the three eigenvalues of the electronic stress tensor, their degeneracy characterizes some aspects of the metallic nature of chemical bonding. To quantify the degree of degeneracy, we use the differential eigenvalues of the electronic stress tensor. By comparing the Li clusters and hydrocarbon molecules, we show that the sign of the largest eigenvalue and the differential eigenvalues could be useful indices to evaluate the metallicity or covalency of a chemical bond

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“…44 has reported the structure with D 2h symmetry while we have obtained the one with higher symmetry of D 4h , which is consistent with Ref. 47.…”

Section: B Lithium Clusterssupporting

confidence: 92%

Theoretical study of lithium clusters by electronic stress tensor

et al. 2012

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“…The chlorine atom is at the apex position in this structure, and the average bond length of Li−Cl is 2.311Å. The lowest energy structure of the Li 7 cluster was found to be a pentagonal bipyramidal [4,5]. The isomer (Fig.…”

Section: Geometrical Structuresmentioning

confidence: 84%

“…1.5a), and the average bond length of Li−Cl is 2.185Å. It was reported that the stable structure of the Li 5 is a pentagon [3,4], and also trigonal bipyramid structure was reported at ground state [5]. Hence, doping of the chlorine atom changes the geometry to the capped planar rhombus.…”

Section: Geometrical Structuresmentioning

confidence: 97%

“…The Li 5 Cl cluster has the triangular prism as a lowest energy structure with the chlorine atom at the apex that was obtained through replacing the lithium atom by chlorine atom on the ground state geometry of the Li 6 cluster. The ground state of Li 6 was reported as a triangular prism [4,6] and an octahedral structure [5]. The average bond length of Li−Cl is 2.184Å.…”

Section: Geometrical Structuresmentioning

confidence: 99%

“…The isomers are higher in energy than the lowest energy structure by 0.016 eV and 0.042 eV, respectively. For Li 8 , pyramidal [4,6] and bicapped octahedral [4] structures were reported as ground state.…”

Section: Geometrical Structuresmentioning

confidence: 99%

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A Density Functional Study of Li_nCl (n=1 – 7) Clusters

Şentürk

2011

Zeitschrift Für Naturforschung A

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The equilibrium geometries, relative stabilities, and electronic properties of Li n Cl (n = 1 -7) clusters were investigated within the density functional theory (DFT). The lowest energy structures reveal that the impurity chlorine atom prefers the apex position with the coordination number two except the Li 6 Cl. From dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO), Li n Cl (n = 1, 3, 5) clusters are more stable within the studied cluster range. The binding energy per atom decreases as the cluster size increases, hence the clusters become more reactive when doped with the chlorine atom.

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Big bang methodology applied to atomic clusters

Fuentealba

2011

Int J of Quantum Chemistry

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An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a three-step procedure; a semiempirical optimization of the 1000n super compressed starting geometries, followed by two DFT optimizations of the resulting structures. The methodology is applied to the study of alkali metal clusters (Li n with 3 n 20, Na n with 3 n 13, and K n with 3 n 10) structures and properties. With this new technique, we were able to find new isomers. The structures of alkali clusters show a large number of pentagonal pyramids and tetrahedral subunits. Most important electronic properties have been discussed and compared with different calculations and experimental data.

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A theoretical study of alkali metal atomic clusters: From Li_n to Cs_n (n = 2–8)

Cited by 24 publications

References 58 publications

Theoretical study of lithium clusters by electronic stress tensor

Theoretical study of lithium clusters by electronic stress tensor

A Density Functional Study of Li_nCl (n=1 – 7) Clusters

Big bang methodology applied to atomic clusters

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A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)

Cited by 24 publications

References 58 publications

Theoretical study of lithium clusters by electronic stress tensor

Theoretical study of lithium clusters by electronic stress tensor

A Density Functional Study of LinCl (n=1 – 7) Clusters

Big bang methodology applied to atomic clusters

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A theoretical study of alkali metal atomic clusters: From Li_n to Cs_n (n = 2–8)

A Density Functional Study of Li_nCl (n=1 – 7) Clusters