Investigating the structural, electronic, and magnetic properties of Fe2@Genα (α = 0, +1, −1, n = 1–13) nanoclusters: DFT insights

1. Academic and industry research progress in germanium nanodevices10.1038/nature10678 ↗

2. The germanium quantum information route10.1038/s41578-020-00262-z ↗

3. Density functional investigation of structure and stability of Gen and GenNi (n= 1− 20) clusters: validity of the electron counting rule10.1021/jp905561n ↗

4. New Insights into Applicability of Electron-Counting Rules in Transition Metal Encapsulating Ge Cage Clusters10.1021/jp106354d ↗

5. Synthesis, properties and applications of colloidal germanium and germanium-based nanomaterials10.1039/C2CS35364D ↗

6. The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters10.1016/j.comptc.2020.112830 ↗

7. Endohedrally doped cage clusters10.1021/acs.chemrev.9b00651 ↗

8. Study of electronic structure, stabilities and electron localization behavior of AgPbn (n = 1–14) nanoclusters: a first principal investigation10.1016/j.physe.2021.114725 ↗

9. Electronic structure and stability of anionic AuGen (n = 1–20) clusters and assemblies: a density functional modeling10.1007/s11224-018-1239-5 ↗

10. Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study10.1007/s00894-012-1690-y ↗

11. Insights of the role of shell closing model and NICS in the stability of NbGen (n = 7–18) clusters: a first-principles investigation10.1007/s10853-018-2858-3 ↗

12. Insight into stabilities and magnetism of EuGen (n = 1–20) nanoclusters: an assessment of electronic aromaticity10.1007/s10853-022-07834-0 ↗

13. Evolution of electronic and vibrational properties of M@Xn (M = Ag, Au, X = Ge, Si, n = 10, 12, 14) clusters: a density functional modeling10.1007/s10853-018-2002-4 ↗

14. Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters–a density functional simulation10.1016/j.molstruc.2020.129371 ↗

15. Study of the electronic structure, stability and magnetic quenching of CrGen (n = 1–17) clusters: a density functional investigation10.1039/C5RA13849C ↗

16. Three-dimensional assignment of the structures of atomic clusters: an example of Au8M (M = Si, Ge, Sn) anion clusters

17. Photoelectron spectroscopy and density functional calculations of VGen– (n = 3–12) clusters10.1021/jp511694c ↗

18. A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGen− (n = 3–14) clusters10.1063/5.0053414 ↗

19. Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations10.1038/srep30116 ↗

20. Structural and electronic properties of Gen and EuGen–1 nanoclusters: a full potential DFT study10.1063/1.4923316 ↗

21. Metal-encapsulated caged clusters of germanium with large gaps and different growth behavior than silicon10.1103/PhysRevLett.88.235504 ↗

22. Metal-doped germanium clusters MGen at the sizes of n = 12 and 10: Divergence of growth patterns from the MSin clusters10.1016/S0009-2614(03)00415-9 ↗

23. Structural identification of caged vanadium doped silicon clusters10.1103/PhysRevLett.107.173401 ↗

24. Photoelectron spectroscopy of europium-silicon cluster anions, EuSin− (3 ≤ n ≤ 17)10.1063/1.2963500 ↗

25. Architecture, electronic structure and stability of TM@Gen (TM = Ti, Zr, Hf; n = 1–20) clusters: a density functional modeling10.1007/s00894-011-1122-4 ↗

26. Insight into stabilities and magnetism of EuGen (n = 1–20) nanoclusters: an assessment of electronic aromaticity10.1007/s10853-022-07834-0 ↗

27. Study of electronic properties, stabilities and magnetic quenching of molybdenum-doped germanium clusters: a density functional investigation10.1039/C4RA11825A ↗

28. The value of charge of Fe single to multiple atoms doped in Ge: combined experimental and density functional theory study

29. Growth behavior and electronic properties of Gen+1 and AsGen (n = 1–20) clusters: a DFT study10.1088/1674-4926/40/3/032101 ↗

30. Thermochemical properties and growth mechanism of the Ag-doped germanium clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +110.1021/acsomega.1c00501 ↗

31. Structural growth sequences and electronic properties of manganese-doped germanium clusters: MnGen (n = 2–15)10.1088/0953-8984/20/33/335223 ↗

32. First principle investigation into structural growth and magnetic properties in GenCr clusters for n = 1–1310.1016/j.jmmm.2012.04.042 ↗

33. Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters10.1007/s00894-019-3988-5 ↗

34. Thorium encapsulated caged clusters of germanium: Th@Gen (n = 16, 18, and 20)10.1021/jp053169d ↗

35. Chemical approaches to semiconductor nanocrystals10.1016/S0022-3697(97)00201-1 ↗

36. C. Tang, M. Liu, W. Zhu, K. Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M = Sc–Ni) clusters, Comput Theor Chem 969 (2011) 56, https://doi.org/10.1016/j.comptc.2011.05.012.10.1016/j.comptc.2011.05.012 ↗

37. Geometries, stabilities, and vibrational properties of bimetallic Mo2-doped Gen (n = 9–15) clusters: a density functional investigation10.1021/jp710238t ↗

38. Silicon-bismuth and germanium-bismuth clusters of high stability10.1021/jp905409m ↗

39. Dynamical stability and vibrational properties of Pt clusters10.1016/j.jpcs.2019.03.027 ↗

40. Vanadium-doped small silicon clusters: Photoelectron spectroscopy and density-functional calculations10.1016/j.cplett.2010.01.050 ↗

41. Geometries, stabilities, and electronic properties of FeGen (n = 9–16) clusters: Density-functional theory investigations10.1016/j.chemphys.2008.07.006 ↗

42. Probing structural, electronic, and magnetic properties of iron-doped semiconductor clusters Fe2Gen–/0(n = 3–12) via joint photoelectron spectroscopy and density functional study10.1021/acs.jpcc.7b00943 ↗

43. Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

44. LANL2DZ basis sets recontracted in the framework of density functional theory10.1063/1.2345197 ↗

45. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗

46. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗

47. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗

48. Generalized Gradient Approximation made simple10.1103/PhysRevLett.77.3865 ↗

49. Special points for Brillouin-zone integrations—a reply10.1103/PhysRevB.16.1748 ↗

50. Magnetic Behavior of Free-Iron and Iron Oxide Clusters10.1103/PhysRevB.32.7290 ↗

51. Extended-X-Ray-Absorption-Fine-Structure Study of Small Fe Molecules Isolated in Solid Neon10.1103/PhysRevB.25.4412 ↗

52. Study of the Low-Lying States of Ge2 and Ge–2 using negative Ion ZEKE Spectroscopy10.1063/1.469091 ↗

53. A Study of the Low-Lying Electronic States of Fe2 and Co2 by negative Ion Photoelectron Spectroscopy10.1063/1.451630 ↗

54. Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGenλ with n = 1–13 and λ = −1, 0, and +110.1021/acsomega.1c00501 ↗

55. The physics of simple metal clusters: experimental aspects and simple models10.1103/RevModPhys.65.611 ↗

56. Calculation of solid-state molecular ionisation energies and electron affinities for organic semiconductors10.1016/j.orgel.2010.11.025 ↗

57. Quantum chemical studies on the structural and electronic properties of nickel sulphide and iron sulphide nanoclusters10.1007/s40097-014-0087-0 ↗

58. Properties of neutral and charged cobalt-doped arsenic CoAsₙ⁰,±¹ (n = 1–15) clusters by density functional theory10.1016/j.comptc.2016.05.016 ↗

59. HRTEM and Raman study of onion-like fullerenes encapsulated Fe10.1016/j.jpcs.2005.12.010 ↗

60. Wiley-VCH Verlag GmbH

61. Electronic Population Analysis on LCAO-MO Molecular Wave Functions10.1063/1.1740588 ↗

62. Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios10.1039/D0CP03795H ↗