Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M=Sc–Ni) clusters

Tang, Chunmei; Liu, Fengwei; Zhu, Wei; Deng, Kuan

doi:10.1016/j.comptc.2011.05.012

Cited by 38 publications

(35 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Họ phát hiện ra rằng các cluster Gen pha tạp Ni ổn định hơn khi so sánh với các cluster Gen pha tạp Co và Mn. Tang và cộng sự [16] đã nghiên cứu cấu trúc và độ bền của cluster kim loại chuyển tiếp 3d Ge12M (M = Sc, Ni). Họ phát hiện ra rằng tất cả các cluster Ge12M đều có năng lượng pha tạp (doping energies -DE) và khoảng cách năng lượng HOMO-LUMO tương đương với các cluster tinh khiết.…”

Section: Mở đầUunclassified

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

Tho

Tu²

2019

NST

View full text Add to dashboard Cite

Geometries associated relative stabilities, averaged binding energy, fragmentation energy, second-order energy difference and energy gaps of V-doped germanium cationic clusters GenV+ (n = 9-13) have been investigated by using density functional theory with the BP86 exchange-correlation potential and effective core potential (ECP) LanL2DZ basis sets. Natural population analysis charge is also examined to understand the associated charge transfer in structures of clusters. When an electron is removed from neutral cluster GenV to form the cation cluster GenV+, geometric structure of the lowest energy isomers change. The endohedral cage structure of the cation clusters appears at n = 10 in the cluster Ge10V+. The lowest energy isomers of cation cluster are in triplet state or singlet state. The cluster Ge10V+ is found to be the most stable in terms of stability parameters in the all system GenV+ (n = 9 - 13). Keywords: BP86/LANL2DZ, binding energy, V-Ge clusters, structure of clusters. References [1] T. Fehlner, J. Halet, J. Saillard, Molecular Clusters: A Bridge to Solid-State Chemistry, Cambridge University Press, Cambridge, 2007. https://doi.org/10.1017/CBO9780511628887.[2] S. Djaadi, K. Eddine Aiadi, S. Mahtout, First principles study of structural, electronic and magnetic properties of SnGen(0, ±1) (n = 1–17) clusters, J. Semicond., 39(4) (2018) 42001. https://doi.10.1088/1674-4926/39/4/042001.[3] P.N. Samanta, K.K. Das, Electronic structure, bonding, and properties of SnmGen (m+n≤5) clusters: A DFT study, Comput. Theor. Chem., 980 (2012) 123-132. https://doi.org/10.1016/j. comptc.2011.11.038.[4] S. Mahtout, Y. Tariket, Electronic and magnetic properties of CrGen (15≤n≤29) clusters: A DFT study, Chem. Phys., 472 (2016) 270-277. https://doi.org/10.1016/j.chemphys.2016.03.011.[5] A.A. Shvartsburg, B. Liu, Z. Y. Lu, C. Z. Wang, M.F. Jarrold, K. M. Ho, Structures of Germanium Clusters: Where the Growth Patterns of Silicon and Germanium Clusters Diverge, Phys. Rev. Lett., 83(11) (1999) 2167-2170. https://doi.org/ 10.1103/PhysRevLett.83.2167.[6] S. Bals, S. Van Aert, C. P. Romero, et al., Atomic scale dynamics of ultrasmall germanium clusters, Nat. Commun., 3 (2012) 897. https://doi.org/10. 1038/ncomms1887.[7] J. De Haeck, T. B. Tai, S. Bhattacharyya, et al., Structures and ionization energies of small lithium doped germanium clusters, Phys. Chem. Chem. Phys., 15(14) (2013) 5151-5162. https:// doi.org/ 10.1039/C3CP44395G.[8] G.R. Burton, C. Xu, D.M. Neumark, Study of small semiconductor clusters using anion photoelectron spectroscopy: germanium clusters, Surf. Rev. Lett., 03(01) (1996) 383-388. https:// doi.org/10.1142/S0218625X96000693.[9] P.W. Deutsch, L.A. Curtiss, J.P. Blaudeau, Electron affinities of germanium anion clusters, Gen− (n=2–5), Chem. Phys. Lett., 344(1) (2001) 101-106. https://doi.org/10.1016/S0009-2614(01) 00734-5.[10] J. Wang, G. Wang, J. Zhao, Structure and electronic properties of Gen (n=2-5) clusters from density-functional theory, Phys. Rev. B., 64(20) (2001) 205411. https://doi.org/10.1103/PhysRevB. 64.205411.[11] W.J. Zhao, Y.X. Wang, Geometries, stabilities, and magnetic properties of MnGen (n=2–16) clusters: Density-functional theory investigations, J. Mol. Struct. THEOCHEM., 901(1) (2009)18-23. https://doi.org/10.1016/j.theochem.2008.12.039.[12] W.J. Zhao, Y.X. Wang, Geometries, stabilities, and electronic properties of FeGen (n=9–16) clusters: Density-functional theory investigations, Chem. Phys., 352(1) (2008) 291-296. https://doi. org/10.1016/j.chemphys.2008.07.006.[13] S. Shi, Y. Liu, C. Zhang, B. Deng, G. Jiang G, A computational investigation of aluminum-doped germanium clusters by density functional theory study, Comput. Theor. Chem., 1054 (2015) 8-15. https://doi.org/10.1016/j.comptc.2014.12.004.[14] X. Li, K. Su, X. Yang, L. Song, L. Yang, Size-selective effects in the geometry and electronic property of bimetallic Au–Ge nanoclusters, Comput. Theor. Chem., 1010 (2013) 32-37. https:// doi.org/10.1016/j.comptc.2013.01.012.[15] N. Kapila, V.K. Jindal, H. Sharma, Structural electronic and magnetic properties of Mn, Co, Ni in Gen for (n=1–13), Phys. B Condens. Matter., 406(24) (2011) 4612-4619. https://doi.org/10. 1016/j.physb.2011.09.038.[16] C. Tang, M. Liu, W. Zhu, K. Deng, Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M=Sc–Ni) clusters, Comput. Theor. Chem., 969(1) (2011) 56-60.https://doi.org/10.1016/j.comptc.2011.05.012.[17] A.K. Singh, V. Kumar, Y. Kawazoe, Metal encapsulated nanotubes of germanium with metal dependent electronic properties, Eur. Phys. J. D-Atomic, Mol Opt Plasma Phys., 34(1-3) (2005) 295-298. https://doi.org/10.1140/epjd/e2005-00162-1.[18] X.J. Deng, X. Y. Kong, H. G. Xu, X. L. Xu, G. Feng, W. J. Zheng, Photoelectron Spectroscopy and Density Functional Calculations of VGen– (n = 3–12) Clusters, J. Phys. Chem. C, 119(20) (2015) 11048-11055. https://doi.org/10.1021/jp 511694c.[19] C. Siouani, S. Mahtout, S. Safer, F. Rabilloud, Structure, Stability, and Electronic and Magnetic Properties of VGen (n = 1–19) Clusters, J. Phys. Chem. A, 121(18) (2017) 3540-3554. https://doi. org/10.1021/acs.jpca.7b00881.[20] S.P. Shi, Y.L. Liu, B.L. Deng, C.Y. Zhang, G. Jiang, Density functional theory study of the geometrical and electronic structures of GenV(0,±1)(n=1–9) clusters, Int. J. Mod. Phys. B, 31(05) (2016) 1750022. https://doi.org/10.1142/ S0217979217500229.[21] N. Huu Tho, T.T. Tu, T.M. Nhan, P.H. Cam, P.T. Thi, The Geometries and Stabilities of Neutral and Anionic Vanadium-Doped Germanium Clusters VGen0/- (n = 9-13): A Density Functional Theory Investigation, VNU J. Sci. Nat. Sci. Technol. 35(1) (2019) 47-56. https://doi.org/10. 25073/2588-1140/vnunst.4827.[22] W.R. Wadt, P.J. Hay, Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi, J. Chem. Phys., 82(1)(1985)284-298. https://doi.org/10.1063/1.448800[23] P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals, J. Chem. Phys., 82(1) (1985) 299-310. https://doi. org/10.1063/1.448975.[24] P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg, J. Chem. Phys., 82(1) (1985) 270-283. https://doi.org/10. 1063/1.448799.[25] G. Manca, S. Kahlal, J.Y. Saillard, R. Marchal, J. F. Halet, Small Ligated Organometallic Pdn Clusters (n=4−12): A DFT Investigation, J. Clust. Sci., 28(2) (2017) 853-868. https://doi.org/10. 1007/s10876-017-1168-2.[26] T.D. Hang, H.M. Hung, L.N. Thiem, H.M.T. Nguyen, Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6), Comput. Theor. Chem., 1068 (2015) 30-41. https://doi.org/10.1016/j.comptc.2015.06. 004.[27] M.J. Frisch 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. Izma GWT. Gaussian 09, Revision C.01. Gaussian, Inc, Wallingford CT. 2010.[28] A.E. Reed, L.A. Curtiss, F. Weinhold, Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chem. Rev., 88(6) (1988) 899-926. https://doi.org/10.1021/ cr00088a005.

show abstract

Section: Mở đầUunclassified

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

Tho

Tu²

2019

NST

View full text Add to dashboard Cite

show abstract

“…As a past report on other TM metal doped germanium work, the structure of Ni@Ge 12 hybrid cluster has a pseudo-icosahedral triplet, [24] a D2d-symmetric singlet [25] or a puckered hexagonal prismatic singlet [26] (BLYP, B3PW91 or PW91 functionals, separately). So also, icosahedral sextet [27] and hexagonal prismatic doublet [28] ground states have been accounted for Mn@Ge 12 .…”

Section: Introductionmentioning

confidence: 99%

Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters

Trivedi

Mishra

2020

Preprint

View full text Add to dashboard Cite

In the present report, the structural stability order and electronic properties of the transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage has been carried out at B3LYP/LANL2DZ ECP level by using spin polarized density functional theory. Initially, we selected five lowest energy structure of neutral TM doped Ge12 cluster with high symmetry point like D6h-symmetric hexagonal prism (HP), the D6d-symmetric hexagonal anti-prism (HAP), D2d-symmetric bi-capped pentagonal prism (BPP), perfect icosahedrons (Ih) and Fullerene type structures. Further, we discussed the electronic origin of stability as well as electronic properties by calculating binding energy, HOMO-LUMO gap, charge transfer mechanism and density of states. We indentified that the Pd, Tc, and Zr encapsulated Ge12 cage with hexagonal prism [HP] structures are minimum energy structures while Co@Ge12 cage prefer HAP structure. The magnitudes of binding energy of the clusters indicate that the doping of 4d transition metal gives most stable structure rather than 3d transition metal Co atom. The large HOMO-LUMO gap and natural bond orbital analysis explain the stability of these clusters using closed shell electronic configuration and the contribution of π and σ bond. Charge transfer mechanism shows that the Tc, Pd and Zr atoms play role as an electron donor in the system whereas Co inclined to accept the electrons. The importances of "d" orbital in localized electrons near the Fermi level are also explained through partial density of states.

show abstract

“…King and coworkers [29,30] explored the possible structures of M@Ge 10 z systems (M = Co and Be; z = −5 to +2) at the DFT-B3LYP/6-31G(d) level of theory and found that a singlet D 5h pentagonal prismatic structure is the global minimum for the trianionic Co@Ge 10 3− cluster, which is in accordance with the experimental result. Tang et al [31] investigated the structure, stability, and optical property of TM@Ge 12 (TM = Sc−Ni) using the relativistic all-electron density functional theory. It was found that all the TM@Ge 12 clusters are perhaps partial metallic, and the ground-state geometry of them is probably pseudoicosahedron.…”

Section: Introductionmentioning

confidence: 99%

An Investigation of Electronic Structure and Aromaticity in Medium‐Sized Nanoclusters of Gold‐Doped Germanium

Ren

Yang

2012

Journal of Nanomaterials

View full text Add to dashboard Cite

The electronic property and aromaticity of endohedrally doped AuGe 10 − and AuGe 12 − clusters are investigated using the density-functional theory (DFT) within the hybrid B3LYP method. The calculated results reveal that the two clusters have high thermodynamic stability reflected by reaction energy. At the same time, it could be hoped that their high stability may arise from the closed-shell spherical aromaticity with eight π-electrons satisfying the 2(N n + 1) 2 counting rule with N π = 1. A popular nucleusindependent chemical shifts (NICSs) calculation on basis of magnetic shieldings is also performed to confirm the aromaticity of the three-dimensional nanoclusters with largely negative NICS values. In addition, the electronic features and chemical bonding of the two clusters are analyzed with the help of the density of states (DOS) and electron localization function (ELF), and the majority of Ge-Ge bonds on the cage show more covalent characters.

show abstract

Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M=Sc–Ni) clusters

Cited by 38 publications

References 38 publications

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

The Geometries, Stabilities and Electronic Property of Cationic Vanadium Doped Germanium Cluster GenV+ (n=9-13) from Density Functional Theory

Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters

An Investigation of Electronic Structure and Aromaticity in Medium‐Sized Nanoclusters of Gold‐Doped Germanium

Contact Info

Product

Resources

About