Document
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funding4737
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type: BFO_0000020
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type: Thing
type: Grant
type: Continuant
label: Sistema Nacional de Investigadores, SNI; CIMAT; Consejo Nacional de Humanidades, Ciencias y Tecnologías, Conahcyt, (TKII-E-0523-I-090523-5/PR-4); Consejo Nacional de Humanidades, Ciencias y Tecnologías, Conahcyt; Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT, (1221676, 1221019); Fondo Nacional de Desarrollo Científico y Tecnológico, FONDECYT
funding vehicle for: Structures of Ni-doped Bn (n = 1–13) clusters: A computational study

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Entity
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Inorganica Chimica Acta
type: Document
type: Continuant
type: Thing
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publication venue for: Structures of Ni-doped Bn (n = 1–13) clusters: A computational study
type: Periodical
type: Entity
type: Journal
type: Collection
type: Generically Dependent Continuant

Structures of Ni-doped Bn (n = 1–13) clusters: A computational study
related by: authorship_75540
related by: authorship_75539
estado: published
doi: 10.1016/j.ica.2024.122062
type: Continuant
type: Thing
has publication venue: Inorganica Chimica Acta
type: Document
has funding vehicle: funding4737
freetext keyword: Boron; Clusters; DFT; LPJGRBIANNENEK-UHFFFAOYSA-N; Nickel; VCONCQSTXXMMHY-UHFFFAOYSA-N Binding energy; Boron; Chemical bonds; Computation theory; Electron affinity; Ionization potential; Nickel; Nickel compounds; Stability; Boron clusters; Cluster; Computational studies; Density-functional-theory; Energetic parameters; Growth algorithms; LPJGRBIANNENEK-UHFFFAOYSA-N; Ni-doped; Stability properties; VCONCQSTXXMMHY-UHFFFAOYSA-N; Density functional theory
type: Generically Dependent Continuant
type: Entity
type: Information Content Entity
e iscopus: 2-s2.0-85192109945
most specific type: Article
crisid: 12484
date time value: article date 12484
type: Article
abstract: The structural and stability properties of Ni-doped boron clusters (NiBn with n = 1–13) are investigated by the SCG (systematic growth algorithm) method in combination with density functional theory (DFT) calculations. The results show that the Ni dopant adopt peripheral and top positions in the lowest-energy structures of NiBn clusters. Planar and quasi-planar structures are found for n = 3–6, 10 and 11 while three-dimensional for n = 7–8, 12 and 13. The NiBn clusters show slightly less binding energy compared to the pure Bn clusters. The relative stability of the clusters is rationalized through energetic parameters such as ionization potential, electron affinity, second order energy difference and HOMO–LUMO gap. The results show that NiB12 possess magic characteristics, supported by the energetic parameters and AdNDP bonding analyses.
artnum: 122062
most specific type: Document
volume: 568

Generically Dependent Continuant
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RDF description of Structures of Ni-doped Bn (n = 1–13) clusters: A computational study - http://orbis.uaslp.mx/vivo/individual/scopus12483
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date: 2026-08-25T13:54:49
publisher: vivo
type: Document

Article
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