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Structures and properties of transition metal-doped silver clusters M@Ag12 (M = 3 d-5 d).

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Title: Structures and properties of transition metal-doped silver clusters M@Ag12 (M = 3 d-5 d).
Authors: Tian, Zhimei1,2 (AUTHOR), Zhang, Tao1 (AUTHOR), Song, Weiwei3 (AUTHOR), Rong, Ziyang1 (AUTHOR), Song, Chongfu1,2 (AUTHOR) songcf@fynu.edu.cn
Source: Journal of Nanoparticle Research. May2025, Vol. 27 Issue 5, p1-13. 13p.
Subjects: Silver clusters, Conduction electrons, Raman spectroscopy, Density functional theory, Band gaps
Abstract: The structures of transition metal-doped silver clusters M@Ag12 (M = 3d-5d) have been obtained by genetic algorithm and density functional theory method. The computational results reveal that the global minimum structures of M@Ag12 clusters include six types: perfect icosahedron cage (Ih) with 20 congruent triangular faces (Cr, Mo, W, Re); icosahedron cages clusters in Cs, C2 h and D2 h symmetry (V, Nb, Ta, Hf); half cage structures in Cs symmetry (Sc, Ti, Y, Zr, La); half cage structures in Cs symmetry with one Ag atom extending outside the structure (Mn, Fe, Co, Tc, Ru, Rh, Os); double layered structures with Cs symmetry (Ni, Cu, Pd, Pt); oblate structures in C2v symmetry (Zn, Hg); structures in C1 and C2 symmetry (Ag, Cd, Au). Average bond lengths of M-Ag, Ag–Ag and binding energies of M@Ag12 clusters are obtained. According to the stability analysis, Cr@Ag12, Mo@Ag12 and W@Ag12 are magic number clusters because their valence electrons follow 18e-rule. Moreover, the HOMO–LUMO gaps and binding energies of them are big. The superatomic electron orbitals of Cr@Ag12, Mo@Ag12 and W@Ag12 are all |1S2|1P6|1D10|. The partial density of states, infrared spectroscopy and Raman spectroscopy of Cr@Ag12, Mo@Ag12 and W@Ag12 clusters have been calculated and discussed. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Nanoparticle Research is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Structures and properties of transition metal-doped silver clusters M@Ag<subscript>12</subscript> (M = 3 d-5 d).
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  Data: <searchLink fieldCode="AR" term="%22Tian%2C+Zhimei%22">Tian, Zhimei</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Tao%22">Zhang, Tao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Song%2C+Weiwei%22">Song, Weiwei</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rong%2C+Ziyang%22">Rong, Ziyang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Song%2C+Chongfu%22">Song, Chongfu</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> songcf@fynu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Nanoparticle+Research%22">Journal of Nanoparticle Research</searchLink>. May2025, Vol. 27 Issue 5, p1-13. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Silver+clusters%22">Silver clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Conduction+electrons%22">Conduction electrons</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectroscopy%22">Raman spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink>
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  Data: The structures of transition metal-doped silver clusters M@Ag12 (M = 3d-5d) have been obtained by genetic algorithm and density functional theory method. The computational results reveal that the global minimum structures of M@Ag12 clusters include six types: perfect icosahedron cage (Ih) with 20 congruent triangular faces (Cr, Mo, W, Re); icosahedron cages clusters in Cs, C2 h and D2 h symmetry (V, Nb, Ta, Hf); half cage structures in Cs symmetry (Sc, Ti, Y, Zr, La); half cage structures in Cs symmetry with one Ag atom extending outside the structure (Mn, Fe, Co, Tc, Ru, Rh, Os); double layered structures with Cs symmetry (Ni, Cu, Pd, Pt); oblate structures in C2v symmetry (Zn, Hg); structures in C1 and C2 symmetry (Ag, Cd, Au). Average bond lengths of M-Ag, Ag–Ag and binding energies of M@Ag12 clusters are obtained. According to the stability analysis, Cr@Ag12, Mo@Ag12 and W@Ag12 are magic number clusters because their valence electrons follow 18e-rule. Moreover, the HOMO–LUMO gaps and binding energies of them are big. The superatomic electron orbitals of Cr@Ag12, Mo@Ag12 and W@Ag12 are all |1S2|1P6|1D10|. The partial density of states, infrared spectroscopy and Raman spectroscopy of Cr@Ag12, Mo@Ag12 and W@Ag12 clusters have been calculated and discussed. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Nanoparticle Research is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s11051-025-06337-8
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        Text: English
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      – SubjectFull: Raman spectroscopy
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      – SubjectFull: Band gaps
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            NameFull: Tian, Zhimei
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            NameFull: Zhang, Tao
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            NameFull: Song, Weiwei
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            – D: 01
              M: 05
              Text: May2025
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