Ab initio calculations for mixed clusters of lead and alkali elements, and implications for the structure of their solid and liquid alloys

Alonso, J. A.; Molina, L. M.; López, M. J.; Rubio, Antonio; Stott, M. J.

doi:10.1016/s0009-2614(98)00421-7

Cited by 18 publications

(12 citation statements)

References 18 publications

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“…The enhanced stability of this cluster can be explained due to a large charge transfer from the alkali metals to the Si 4 cluster with tetrahedral geometry, which results in a 20-electron magic number cluster. This further corroborates the explanation provided in an earlier work by Alonso et al, 41 where they have illustrated the stability of a tetrahedral geometry of group IV elemental clusters using the electronic-energy-level spectrum. Interestingly, it is noted that although both Mg 4 Al 4 and Na 4 Si 4 clusters have 20 valence electrons, they differ significantly in their binding-energy values.…”

Section: Ground-state Geometry Of the A 4 B 4 Clustersupporting

confidence: 91%

“…A similar feature was observed when alkali-metal atoms are attached to the tetrahedral unit of the Pb 4 cluster. 41 This behavior provides further evidence of the monovalent behavior of Al atoms for very small clusters due to the large separation between the energy levels of 3s and 3p orbitals. 17 More interestingly, we have also noticed an increase in the energy gap of the Si 4 cluster even though it retains its rhombus configuration after mixing with four Al atoms.…”

Section: Analysis Of the Electronic Propertiesmentioning

confidence: 58%

“…The significant compression in the bond length of the Mg 4 cluster as compared to the Mg 2 dimer is due to its exceptional high stability. The significant increase in the stability of the Mg 4 cluster could arise due to two reasons: ͑i͒ its three-dimensional structure and ͑ii͒ the Mg 4 cluster contains eight valence electrons with tetrahedral geometry, which is a magic number as predicted by Alonso et al 41 The magic of the Mg 4 cluster is also evident from its higher IP and HLG values. For the Al 4 cluster, the planar rhombus ͑smaller bond angleϭ68.9°) with triplet multiplicity was found to be the most stable configuration.…”

Section: Tetramer Clustermentioning

confidence: 86%

“…Tetracap tetrahedron geometry was obtained as the lowest-energy configurations for all A 4 B 4 (A and BϭLi, Na, Mg, Al, Si, Sb, Sr, etc.͒ clusters irrespective of the elements involved. Alonso et al 41 have shown that for all A 4 Pb 4 (AϭLi, Na, K, Rb, and Cs͒ clusters, Pb 4 units form an inner tetrahedron structure whose faces are capped by alkali-metal atoms. Recently, Chacko et al 42 have studied the structural and the electronic properties of several aluminum-based binary clusters (Al 4 X 4 , XϭLi, Na, K, Be, and Mg͒ using the plane-wave pseudopotential method.…”

Section: Introductionmentioning

confidence: 99%

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Isomeric structures and electronic properties ofA4B4(A,B<

Majumder

Kulshreshtha

2004

Phys. Rev. B

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The equilibrium geometries and energetics of the A 4 B 4 -type binary clusters consisting of Na, Mg, Al, and Si atoms have been calculated using ab initio molecular-dynamics simulation under the framework of densityfunctional theory with the plane-wave-based pseudopotential approach. Several local minima were found to lie close in energy in the potential-energy surface, suggesting a rich variety of isomers for these binary clusters. Further, optimization of the local minimum structures has been carried out by taking all electrons into account using the linear combination of atomic orbitals approach with nonlocal approximations for the exchangecorrelation effect. The stability aspects of these clusters have been analyzed based on different parameters such as binding energy, ionization potential, and the energy gap between the highest occupied and lowest unoccupied molecular orbitals ͑HLG͒ obtained from the energetics of the neutral and cation clusters corresponding to the lowest-energy structures. The results reveal that for such heteroatomic systems, there is no direct correlation between the binding energies and the ionization potentials or the HLG's for these binary clusters. The charge-transfer analysis has been carried out to understand the bonding nature of these hetreroatomic systems. The results suggest that while bonding between Na, Al, and Si atoms involves significant charge transfer, the Mg atom interacts very weakly. This is further corroborated from the heat of formation of these mixed clusters. While mixing between Na 4 , Al 4 , and Si 4 tetramer clusters is highly exothermic, mixing of the Mg 4 cluster is less exothermic. The enthalpy of mixing is in the order of

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Section: Ground-state Geometry Of the A 4 B 4 Clustersupporting

confidence: 91%

Section: Analysis Of the Electronic Propertiesmentioning

confidence: 58%

Section: Tetramer Clustermentioning

confidence: 86%

Section: Introductionmentioning

confidence: 99%

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Isomeric structures and electronic properties ofA4B4(A,B<

Majumder

Kulshreshtha

2004

Phys. Rev. B

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“…[6][7][8][9] Polyatomic molecules play an important role as intermediate state of matter. In fact, the formation of condensed phases is expected to be controlled by the properties of such molecules.…”

Section: Introductionmentioning

confidence: 99%

Atomization energies and enthalpies of formation of the SnBin (n=1–3) gaseous molecules by Knudsen cell mass spectrometry

Meloni

Gingerich

2002

The Journal of Chemical Physics

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Articles you may be interested inResponse to "Comment on 'Atomization energies and enthalpies of formation of the SnBi n ( n =1-3) gaseous molecules by Knudsen cell mass spectrometry'" [The equilibria involving the gaseous species SnBi, SnBi 2 , and SnBi 3 above the condensed system Bi-Sn contained in a graphite cell have been investigated by the Knudsen effusion technique combined with mass spectrometry. Third law enthalpies for the reactions SnBi n (g)ϭSn(cond) ϩnBi(g), nϭ1 -3, were evaluated. By combining the experimental reaction enthalpies with the appropriate thermodynamic data taken from literature, the following atomization energies, ⌬ a H 0 o , and enthalpies of formation, ⌬ f H 298.15 o , in kJ mol Ϫ1 , have been derived: SnBi, 191.1Ϯ12.0 and 317.5Ϯ12.0; SnBi 2 , 415.2Ϯ15.0 and 303.0Ϯ15.0; SnBi 3 , 603.4Ϯ18.0 and 323.0Ϯ18.0.

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Electronic Structure of Bimetallic Clusters Based on Alkali Elements

Alonso

López

1999

Theory of Atomic and Molecular Clusters

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Ab initio calculations for mixed clusters of lead and alkali elements, and implications for the structure of their solid and liquid alloys

Cited by 18 publications

References 18 publications

Isomeric structures and electronic properties ofA4B4(A,B<

Isomeric structures and electronic properties ofA4B4(A,B<

Atomization energies and enthalpies of formation of the SnBin (n=1–3) gaseous molecules by Knudsen cell mass spectrometry

Electronic Structure of Bimetallic Clusters Based on Alkali Elements

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