Structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths DOI
Zhi Li,

Jia-hui Yin,

Shu-qi Yang

и другие.

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 7, 2024

Язык: Английский

Structural evolution, electronic and spectral properties of bimetallic Rb2Mg clusters based on DFT DOI

Jin Chan Wang,

Linbing Huang,

Hai Hou

и другие.

Micro and Nanostructures, Год журнала: 2025, Номер unknown, С. 208149 - 208149

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

1
Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12) DOI

DeHui Zhou,

Yan-Fei Hu,

T.S. Huang

и другие.

The European Physical Journal Plus, Год журнала: 2025, Номер 140(1)

Опубликована: Янв. 15, 2025

Язык: Английский

Процитировано

0
Study of structures, electronic and spectral properties of anionic AuMgn− (n = 2–12) clusters DOI

R. Luo,

Li Wen,

Hao Chen

и другие.

The European Physical Journal Plus, Год журнала: 2025, Номер 140(2)

Опубликована: Фев. 5, 2025

Язык: Английский

Процитировано

0
Geometries, electronic, and bonding properties of AgMg (n = 2–11) clusters: A PSO prediction and DFT investigation DOI

Fang G. Kuang,

Seongmin Kang, Changyuan Yang

и другие.

Computational Materials Science, Год журнала: 2025, Номер 253, С. 113850 - 113850

Опубликована: Март 23, 2025

Язык: Английский

Процитировано

0
Structural Motifs and Evolution of Boron Nanoclusters DOI

Ekaterina D. Anisimova,

Elizaveta E. Vaneeva, Vladimir S. Baturin

и другие.

Journal of Cluster Science, Год журнала: 2025, Номер 36(3)

Опубликована: Апрель 14, 2025

Язык: Английский

Процитировано

0
CaB11−: A unique four-ring conjugated dual aromatic system DOI
Qian Wang, Yan-Fei Hu,

De Hui Zhou

и другие.

Physics Letters A, Год журнала: 2025, Номер 550, С. 130585 - 130585

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Structural Evolution and Chemical Bonding in Rare-Earth Encapsulated Magnesium Clusters: A CALYPSO-Guided DFT Study of La2Mgn and Lu2Mgn (N = 1–20) DOI
Ben‐Chao Zhu,

Yan-Hua Liao,

Chunjing Liu

и другие.

Inorganic Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Май 20, 2025

The initial geometric configurations of gas-phase doped magnesium clusters incorporating rare-earth elements (La2Mgn and Lu2Mgn, n = 1-20) were systematically explored using the CALYPSO structure prediction software. Subsequent density functional theory (DFT) calculations performed to conduct a comparative analysis their structural evolution, stability, electronic properties, vibrational spectra, chemical bonding characteristics. Key findings reveal that both La2Mgn Lu2Mgn adopt cage-like architectures for medium sizes (n ≥ 10), with atoms encapsulated within framework. Stability analyses identified La2Mg10, La2Mg15, Lu2Mg10, Lu2Mg15 as potential ″magic-number″ exhibiting enhanced relative stability. Electronic investigations through natural population (NPA) demonstrate consistent electron transfer from Mg atoms, lutetium greater affinity than lanthanum. Notably, valence orbital distributions distinct hybridization patterns between 5d/6s (Lu) 5d/6s/4f (La) atomic orbitals. Theoretical infrared Raman spectra predictions provide characteristic fingerprints guide future experimental identification. Bonding critical point (BCP) via atoms-in-molecules (AIM) further elucidates nature interatomic interactions in these heterometallic systems.

Язык: Английский

Процитировано

0
Theoretical study on the geometric structure and electronic properties of doped clusters Si2Bn (n = 1-12) DOI
Zhouliang Tan, Yan-Fei Hu,

DeHui Zhou

и другие.

Physics Letters A, Год журнала: 2025, Номер 553, С. 130694 - 130694

Опубликована: Май 25, 2025

Язык: Английский

Процитировано

0
Geometrical and electronic structures, stability, and aromaticity of copper-doped boron clusters BnCu0/− (n = 1—13) DOI
Nguyen Huu Tho, N. Tran,

Pham Hong Cam

и другие.

Journal of Molecular Modeling, Год журнала: 2025, Номер 31(6)

Опубликована: Май 30, 2025

Язык: Английский

Процитировано

0
Structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths DOI
Zhi Li,

Jia-hui Yin,

Shu-qi Yang

и другие.

Structural Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Дек. 7, 2024

Язык: Английский

Процитировано

0