First-principles study on mixed Sin−1N (n=1–19) clusters

Li, Baoxing; Wang, Guiying; Ding, Wangfeng; Ren, Xiaojun; Ye, Jian-zhu

doi:10.1016/j.physb.2009.02.017

Cited by 13 publications

(5 citation statements)

References 58 publications

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“…It can be seen as one of pentagonal bipyramid with Ba atom on the base. The similar site preference is also found in the ground state structures of NSi 6 [35] and PSi 6 [36] clusters. For BaSi 7 , the ground state isomer, 7a, with C 1 symmetry is generated by capping the lowest-energy structure Si 7 with one Ba atom.…”

Section: Resultssupporting

confidence: 75%

Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

Zhang

Dai

Liu

et al. 2014

Journal of Molecular Structure

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Section: Resultssupporting

confidence: 75%

Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

Zhang

Dai

Liu

et al. 2014

Journal of Molecular Structure

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“…Similar to the geometry of the lowest‐energy Si 7 cluster, the pentagonal bipyramid 6a isomer with Rb atom on the base is the ground state structure of RbSi 6 clusters. The similar location preferences (base atom location) are also found for the most stable geometries of NSi 6 , PSi 6 , and MnSi 6 + clusters. After one Si is capped on the 5a geometry, the boat‐like isomer 6b is generated.…”

Section: Resultssupporting

confidence: 67%

Structures and electronic properties of the small rubidium‐doped silicon RbSi_n (n = 1–12) clusters

Luo

et al. 2014

Int J of Quantum Chemistry

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The geometries, relative stabilities, and electronic properties of small rubidium-doped silicon clusters RbSi n (n 5 1-12) have been systematically investigated using the density functional theory at the B3LYP/GENECP level. The optimized structures show that lowest-energy isomers of RbSi n are similar with the ground state isomers of pure Si n clusters and prefer the threedimensional for n 5 3-12. The relative stabilities of RbSi n clusters have been analyzed on the averaged binding energy, fragmentation energy, second-order energy difference, and highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap. The calculated results indicate that the doping of Rb atom enhances the chemical activity of Si n frame and the magic number is RbSi 2 . The Mulliken population analysis reveals that the charges in the corresponding RbSi n clusters transfer from the Rb atom to Si atoms. The partial density of states and chemical hardness are also discussed.

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“…Since the first experimental observation showing the existence of the endohedral transition metal-doped silicon clusters, a large number of investigations on doped silicon clusters have been reported. − Recently, some of us carried out a number of combined experimental and theoretical studies on metal-doped silicon clusters Si n M with M = Li, Cu, V. , Our findings pointed out among other things that while Li and Cu atoms prefer to be absorbed on the surface of silicon hosts, the V-doped silicon clusters are built up by substituting one Si-atom of the Si n frameworks by the dopant V-atom. Similar observations were also found for other small impure silicon clusters Si n M in that the impurities M either adsorb on the surface or substitute one of the Si-atoms of the Si n -parents.…”

Section: Introductionmentioning

confidence: 99%

Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, Si_nB^q with n = 1–10 and q = −1, 0, +1

2012

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A systematic investigation of the boron-doped silicon clusters Si n B with n ranging from 1 to 10 in the neutral, anionic, and cationic states is performed using quantum chemical calculations. Lowest-energy minima of the clusters considered are identified on the basis of the B3LYP, G4, and CCSD(T) energies. Total atomization energies and thermochemical properties such as ionization energy, electron affinity, and dissociation energies are obtained using the high accuracy G4 (B3LYP-MP4-CCSD(T)) and CCSD(T)/CBS (complete basis set up to n = 4) methods. Theoretical heats of formation are close to each other and used to assess the available experimental values. The growth mechanism for boron-doped silicon clusters Si n B with n = 1–10 emerges as follows: (i) each Si n B cluster is formed by adding one excess Si-atom into the smaller sized Si n–1B, rather than by adding B into Si n , (ii) a competition between the exposed (exohedral) and enclosed (endohedral) structures occurs at the size Si8B where both structures become close in energy, and (iii) the larger size clusters Si9B and Si10B exhibit endohedral structures where the B-impurity is located at the center of the corresponding Si n cages. The species Si9B–, Si9B, and Si10B+ are identified as enhanced stability systems with larger average binding energies and embedded energies. The higher stability of the closed shells Si9B– and Si10B+ can be rationalized in terms of the jellium electron shell model and spherical aromaticity.

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First-principles study on mixed Sin−1N (n=1–19) clusters

Cited by 13 publications

References 58 publications

Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

Structures and electronic properties of the small rubidium‐doped silicon RbSi_n (n = 1–12) clusters

Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, Si_nB^q with n = 1–10 and q = −1, 0, +1

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First-principles study on mixed Sin−1N (n=1–19) clusters

Cited by 13 publications

References 58 publications

Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

Geometrical and electronic structure of the Ba-doped Sin (n=1–12) cluster: A density functional study

Structures and electronic properties of the small rubidium‐doped silicon RbSin (n = 1–12) clusters

Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, SinBq with n = 1–10 and q = −1, 0, +1

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Product

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Structures and electronic properties of the small rubidium‐doped silicon RbSi_n (n = 1–12) clusters

Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, Si_nB^q with n = 1–10 and q = −1, 0, +1