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@Ag |
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| 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] |
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| Database: | Engineering Source |
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| 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] |
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| ISSN: | 13880764 |
| DOI: | 10.1007/s11051-025-06337-8 |
