The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n = 1 ~ 8) clusters

Liu, Y.; Li, G. L.; Gao, Aimei; Chen, H. Y.; Finlow, David; Li, Q. S.

doi:10.1140/epjd/e2011-10519-4

Cited by 18 publications

(9 citation statements)

References 38 publications

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“…To probe the relative stabilities of the most stable Rh 2 Si n q (n = 1-10; q = 0, ±1) clusters, the average binding energy (E b ), fragmentation energy (E f ), and second-order energy difference (D 2 E) are examined, which can be defined as follows [63,64] E b ðRh 2 Si n Þ ¼ ½nE k ðSiÞ þ 2E k ðRhÞ À E k ðRh 2 Si n Þ=ðn þ 2Þ; …”

Section: Growth Patternmentioning

confidence: 99%

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

Zhang

Yang

et al. 2015

J Mater Sci

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A systematic investigation of rhodium-doped silicon clusters, Rh 2 Si n q with n = 1-10 and q = 0, ±1, in the neutral, anionic, and cationic states is performed using density functional theory approach at B3LYP/GENECP level. According to the optimum Rh 2 Si n q clusters, mostly equilibrium geometries prefer the three-dimensional structures for n = 2-10. When n = 10, one Rh atom in Rh 2 Si 10 0,±1 clusters completely falls into the center of Si frame, and cage-like Rh 2 Si 10 0,±1 geometries are formed. The Rh 2 Si 1,6-9 ? and Rh 2 Si 5,7,9 -clusters significantly deform their corresponding neutral geometries, which are in line with the calculated ionization potential and electron affinity values. The relative stabilities of Rh 2 Si n q clusters for the lowest-energy structures are analyzed on the basis of binding energy, fragmentation energy, second-order energy difference, and HOMO-LUMO gaps. The theoretical results confirm that the Rh 2 Si 6 -, Rh 2 Si 6 , and Rh 2 Si 6 ? clusters are more stable than their neighboring ones. The natural population analysis reveals that the charges in Rh 2 Si n q clusters transfer from the Si atoms to the Rh atoms except Rh 2 Si ? . In addition, the relationship between static polarizability and HOMO-LUMO gaps is discussed.

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Section: Growth Patternmentioning

confidence: 99%

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

Zhang

Yang

et al. 2015

J Mater Sci

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“…Thus, the basis set labeled GENECP (LANL2DZ for the Rb atom and 6‐311+G(d) for the Si atoms) is adopted. The application of the B3LYP/GENECP method has been shown to be effective for many small‐sized heteroatom‐doped silicon clusters . To obtain the global minimum, a great deal of initial geometries, which include one‐, two‐, and three‐dimensional (3D) configurations, are studied in the following ways: (1) on the basis of many previous studies Si n and XSi n structures, we optimized the geometries of pure Si n clusters; (2) the initial structures of RbSi n clusters are obtained by placing Rb atom at various places of the optimized Si n geometries, that is, Rb‐capped, Rb‐substituted, and Rb‐encapsulated patterns.…”

Section: Computational Detailsmentioning

confidence: 99%

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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“…[ 1‐9 ] Regarding iron‐doped silicon clusters, the geometry, stability, and electronic properties of FeSi n −/0/+ ( n = 1‐8) clusters were studied with the B3LYP functional and the 6‐311+G* basis set. [ 10 ] Ground state structures of FeSi n −/0/+ ( n = 1‐8) clusters were found to change from planar to three‐dimensional for n > 3. The electronic structures and properties of FeSi n −/0/+ ( n = 1‐6) clusters were recently explored using ccCA theory.…”

Section: Introductionmentioning

confidence: 99%

“…For the larger FeSi 2 −/0/+ clusters, the B3LYP functional results revealed 4 B 1 , 5 B 2 , and 2 A 1 ground states with cyclic geometries, respectively. [ 10 ] More recently, ccCA calculations proposed 4 B 1 , 1 A 1 , and 2 A 1 ground states. [ 11 ] Therefore, for the neutral cluster there appears to be a discrepancy, the B3LYP functional predicts a quintet ground state, while the ccCA method favors a singlet.…”

Section: Introductionmentioning

confidence: 99%

Low‐lying states of FeSi_n^−/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations

Van Tan,

Tri,

Cang

et al. 2022

Vietnam Journal of Chemistry

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The electronic states of FeSin−/0/+ (n = 1‐2) clusters have been investigated with DFT, CASPT2, and DMRG‐CASPT2 methods. By using relatively large active spaces, the DMRG‐CASPT2 method is found to provide highly accurate relative energies for the various relevant electronic states. Leading configurations, bond distances, harmonic vibrational frequencies, and relative energies for the low‐lying states of the title clusters are reported. Electron detachment energies for the ground states of the anionic and neutral clusters were estimated at the DMRG‐CASPT2 level. Franck‐Condon factor simulations were performed for transitions from the anionic ground state to the neutral ground state and from the neutral ground state to the cationic ground state with the purpose to produce the vibrational progressions.

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The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n = 1 ~ 8) clusters

Cited by 18 publications

References 38 publications

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

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

Low‐lying states of FeSi_n^−/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations

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The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n = 1 ~ 8) clusters

Cited by 18 publications

References 38 publications

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

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

Low‐lying states of FeSin−/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations

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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

Low‐lying states of FeSi_n^−/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations