Insights into the structural, electronic and magnetic properties of gold clusters: Comparison between Au12Cr and Au12Mo clusters

Ngo Thi Lan; Van Dang Nguyen; Thi Mai Nguyen; Thi Thu Phung; Thanh Phuong Phan; Xuan Quy Tran; Thi Tuyet Ngan Le; Thi Dung Nguyen; Thanh Tung Nguyen

doi:10.15625/0868-3166/21404

Author affiliations

Authors

Ngo Thi Lan TNU-University of Sciences, Tan Thinh Ward, Thai Nguyen City, Viet Nam
N.V. Dang TNU-University of Sciences, Tan Thinh Ward, Thai Nguyen City, Viet Nam
Nguyen Thi Mai Institute of Materials Science, Vietnam Academy of Science and Technology, Hanoi, Viet Nam
Phung Thi Thu University of Science and Technology of Hanoi, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Hanoi, Vietnam;
Phan Thanh Phuong TNU-University of Sciences, Tan Thinh Ward, Thai Nguyen City, Viet Nam https://orcid.org/0009-0006-7906-6978
Tran Xuan Quy TNU-University of Sciences, Tan Thinh Ward, Thai Nguyen City, Viet Nam
Le Thi Tuyet Ngan TNU-University of Sciences, Tan Thinh Ward, Thai Nguyen City, Viet Nam
Nguyen Thi Dung TNU-University of Sciences, Tan Thinh Ward, Thai Nguyen City, Viet Nam
N.T. Tung Institute of Materials Science, Vietnam Academy of Science and Technology, Hanoi, Viet Nam https://orcid.org/0000-0003-0232-7261

DOI:

https://doi.org/10.15625/0868-3166/21404

Keywords:

Au12Cr, Au12Mo clusters; density functional theory; magnetic moment.

Abstract

Modification of the chemical and physical properties with respect to element component in atomic clusters has paved the way for great potential in both fundamental study and applications. An investigation on the structure, stability and magnetic properties of gold clusters doped by Cr and Mo (Au₁₂Cr and Au₁₂Mo) is discussed in this work, using the density functional theory calculation. The bond strength of AuM dimers governs the globally minimum structural evolution in the Au₁₂M clusters, which can be classified into two principal forms: the icosahedral (Mo dopant) and the cone-like structures (Cr dopant). The average binding and dissociation energies indicate that the enhanced stability of cluster stem from the contribution of Cr/Mo atom. The molecular orbital (MO) diagram and the spin distribution are computed to better understand the electronic configuration and magnetic behavior of the studies clusters. The Au₁₂Cr has a significant magnetic moment of 4 µ_B. Conversely, the magnetic moment is completely quenched in Au₁₂Mo cluster. Furthermore, the IR spectra of Au₁₂M are also predicted.

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References

V. Yarzhemsky, Y. A. D’yakov, A. Izotov, and V. Izotova, Chemical Properties of Gold Clusters as Dependent on the Structure and Doping by 5d Elements, Russian Journal of Inorganic Chemistry, 64, (2019) 1242-1248.

Y. Sun, X. Liu, K. Xiao, Y. Zhu, and M. Chen, Active-site tailoring of gold cluster catalysts for electrochemical CO2 reduction, ACS Catalysis, 11(18) (2021) 11551-11560.

H. Cui, Z.-S. Shao, Z. Song, Y.-B. Wang, and H.-S. Wang, Development of gold nanoclusters: From preparation to applications in the field of biomedicine, Journal of Materials Chemistry C, 8 (41) (2020) 14312-14333.

S. Zhu, X. Wang, Y. Cong, and L. Li, Regulating the optical properties of gold nanoclusters for biological applications, ACS omega, 5(36) (2020) 22702-22707.

D. Cheng, R. Liu, and K. Hu, Gold nanoclusters: Photophysical properties and photocatalytic applications, Frontiers in Chemistry, 10 (2022), 958626.

S. M. van de Looij, E. R. Hebels, M. Viola, M. Hembury, S. Oliveira, and T. Vermonden, Gold nanoclusters: imaging, therapy, and theranostic roles in biomedical applications, Bioconjugate Chemistry, 33(1) (2021) 4-23.

Y. Gao, N. Shao, Y. Pei, Z. Chen, and X. C. Zeng, Catalytic activities of subnanometer gold clusters (Au16–Au18, Au20, and Au27–Au35) for CO oxidation, ACS nano, 5(10) (2011) 7818-7829.

D. Dong, K. Xiao-Yu, Z. Bing, and G. Jian-Jun, Geometrical, electronic, and magnetic properties of small AunSc (n= 1–8) clusters, Physica B: Condensed Matter, 406(17) (2011), 3160-3165.

B. Zhu, D. Die, R.-C. Li, H. Lan, B.-X. Zheng, and Z.-Q. Li, Insights into the structural, electronic and magnetic properties of Ni-doped gold clusters: Comparison with pure gold clusters, Journal of Alloys and Compounds, 696 (2017), 402-412.

X. Li, B. Kiran, L.-F. Cui, and L.-S. Wang, Magnetic properties in transition-metal-doped gold clusters: M@Au6 (M= Ti, V, Cr), Physical review letters, 95(25) (2005) 253401, 2005.

A. Yang, W. Fa, and J. Dong, Magnetic properties of transition-metal-doped tubular gold clusters: M@Au24 (M= V, Cr, Mn, Fe, Co, and Ni), The Journal of Physical Chemistry A, 114(12) (2010) 4031-4035.

W. Knight, K. Clemenger, W. A. De Heer, W. A. Saunders, M. Chou, and M. L. Cohen, Electronic shell structure and abundances of sodium clusters, Physical review letters, 52(24) (1984) 2141.

W. H. Blades, A. C. Reber, S. N. Khanna, L. López-Sosa, P. Calaminici, and A. M. Köster, Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x= 3–14), The Journal Of Physical Chemistry A, 121(15) (2017) 2990-2999.

P. Ranjan and T. Chakraborty, A DFT study of vanadium doped gold nanoalloy clusters, Key Engineering Materials, 777 (2018) 183-189.

N. T. Lan, N. T. Mai, D. D. La, N. M. Tam, S. T. Ngo, N. T. Cuong, N. V. Dang, T. T. Phung, N, T. Tung, DFT investigation of Au9M2+ nanoclusters (M= Sc-Ni): The magnetic superatomic behavior of Au9Cr2+, Chemical Physics Letters, 793 (2022) 139451.

C. Ehlert and I. P. Hamilton, Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization, Nanoscale Advances, 1(4) (2019) 1553-1559.

Z. Meng, F. Xiao-Juan, Z. Li-Xia, H. Li-Ming, and L. You-Hua, Density-functional investigation of 3d, 4d, 5d impurity doped Au6 clusters, Chinese Physics B, 19(4), (2010) 043103.

D. Hossain, C. U. Pittman, and S. R. Gwaltney, Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M= W, Mo, Ru, Co), Journal of inorganic and organometallic polymers and materials, 24 (2014) 241-249.

P. Pyykkö, Theoretical chemistry of gold, Angewandte Chemie International Edition, 43(34) (2004) 4412-4456.

V. Yarzhemsky, M. Kazaryan, Y. A. Dyakov, V. Izotova, and O. Kosheleva, Structure and donor–acceptor properties of Au12M (M= Hf, Ta, W, Re, and Os) intermetallic clusters, Russian Journal of Inorganic Chemistry, 62 (2017) 72-76.

M. J. Piotrowski, P. Piquini, and J. L. Da Silva, Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters, Physical Review B, 81(15) (2010) 155446.

M. Frisch, Gaussian 09, Revision a. 02, 200, gaussian, Inc., Wallingford, CT, 271 (2009).

P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Physical review, 136(3B), (1964) B864.

Q. Du, X. Wu, P. Wang, D. Wu, Structure evolution of transition metal-doped gold clusters M@Au12 (M= 3d–5d): Across the periodic table, The Journal of Physical Chemistry C, 124(13) (2020) 7449-7457.

N. T. Mai, N. T. Lan, N. T. Cuong, N. M. Tam, S. T. Ngo, T. T. Phung, N. V. Dang, N. T. Tung, Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M= Cu, Ag, Au, and n= 2–20) by DFT Calculations, ACS omega, 6(31) (2021) 20341-20350.

N. T. Lan, N. T. Mai, B. S. Tung, N. Van Dang, and N. T. Tung, Structures, stabilities and infrared spectra of AgnCr clusters (n= 2-12) by density functional theory calculation, Journal of Military Science and Technology, 2022.

M. Hua-Ping, W. Hong-Yan, and S. Yong, Density functional study on structural and electronic properties of bimetallic gold–yttrium clusters: comparison with pure gold and yttrium clusters, Chinese Physics B, 17(6) (2008) 2110.

K. Clemenger, Ellipsoidal shell structure in free-electron metal clusters, Physical Review B, 32(2) (1985) 1359.

W. A. De Heer, The physics of simple metal clusters: experimental aspects and simple models, Reviews of Modern Physics, 65(3) (1993) 611.

M. Brack, The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches, Reviews of modern physics, 65(3) (1993) 677.