Abstract
We present a study on dual ruthenium atom-doped germanium clusters, Ru2Gen (n = 1–16), using comprehensive genetic algorithm combined with density functional theory (DFT) calculation. The low-lying structures of Ru2Gen are re-optimized by DFT calculation implemented in Gaussian09 program. For small Ru2Gen with n ≤ 8, the ground state structures adopt exohedral structure with Ru dimer as core surrounding by Ge atoms, and Ge atoms tend to separate rather than aggregate to form polyhedral configurations. From cluster sizes n ≥ 9, half-encapsulated structures start to form, while the geometries of clusters with 12 ≤ n ≤ 15 are based on the regular pentagonal prism attached with extra Ge atoms. For Ru2Ge16, the geometry looks like a Ru dimer invaginated cage structure. Furthermore, we analyze their bonding characters, natural electron configurations, density of states and frontier molecular orbital. We predict that the clusters with number of Ge atom of n = 6, 8, 10, 13 have high structural and chemical stability. Interestingly, Ru2Ge3, Ru2Ge5, Ru2Ge7 and Ru2Ge9 clusters possess magnetic moment of 2 μB, which is different from the reported non-magnetism of monatomic doping. These results enrich the understanding of transition metal-doped Gen clusters.
Similar content being viewed by others
References
R. Pillarisetty, Nature 479(7373), 324 (2011)
X. Li, Y. Ma, Y. Dai, B. Huang, J Mater Chem C 1(30), 4565 (2013)
V. Kumar, Y. Kawazoe, Phys. Rev. Lett. 88(23), 235504 (2002)
V. Kumar, Y. Kawazoe, Appl. Phys. Lett. 80(5), 859 (2002)
X.J. Hou, G. Gopakumar, P. Lievens, M.T. Nguyen, J. Phys. Chem. A 111(51), 13544 (2007)
J. Wang, J.G. Han, J. Phys. Chem. A 110(46), 12670 (2006)
T.T. Ba, M.T. Nguyen, J. Phys. Chem. A 115(35), 9993 (2011)
J. Wang, J.-G. Han, J. Chem. Phys. 123(24), 244303 (2005)
Q. Jing, F. Tian, Y. Wang, J. Chem. Phys. 128(12), 124319 (2008)
J.M. Goicoechea, S.C. Sevov, J. Am. Chem. Soc. 128(12), 4155 (2006)
L.N. Pham, M.T. Nguyen, J. Phys. Chem. A 121(9), 1940 (2017)
J. Wang, J.-G. Han, J. Phys. Chem. A 112(14), 3224 (2008)
J. Atobe, K. Koyasu, S. Furuse, A. Nakajima, Phys. Chem. Chem. Phys. 14(26), 9403 (2012)
R.K. Triedi, D. Bandyopadhyay, J. Mater. Sci. 54(1), 515 (2019)
D. Bandyopadhyay, P. Kaur, P. Sen, J. Phys. Chem. A 114(50), 12986 (2010)
C. Siouani, S. Mahtout, F. Rabilloud, J. Mol. Model. 25(5), 113 (2019)
R. Trivedi, K. Dhaka, D. Bandyopadhyay, RSC Adv. 4(110), 64825 (2014)
K. Dhaka, D. Bandyopadhyay, RSC Adv. 5(101), 83004 (2015)
K. Dhaka, R. Trivedi, D. Bandyopadhyay, J. Mol. Model. 19(4), 1473 (2013)
S. Abhishek Kumar, V. Kumar, Y. Kawazoe, J. Phys. Chem. B 109(32), 15187 (2005)
E.M. Sosa-Hernández, P.G. Alvarado-Leyva, Phys. E Low Dimens. Syst. Nanostruct. 42(1), 17 (2009)
W.-J. Zhao, Y.-X. Wang, J. Mol. Struct. Theochem 901(1), 18 (2009)
X.-Q. Liang, X.-J. Deng, S.-J. Lu, X.-M. Huang, J.-J. Zhao, H.-G. Xu, W.-J. Zheng, X.C. Zeng, J. Phys. Chem. C 121(12), 7037 (2017)
X. Liang, X. Kong, S.-J. Lu, Y. Huang, J. Zhao, H.-G. Xu, W. Zheng, X.C. Zeng, J. Phys. Condens. Matter 30(33), 335501 (2018)
A.K. Singh, V. Kumar, Y. Kawazoe, Phys. Rev. B 71(7), 075312 (2005)
D. Bandyopadhyay, Nanotechnology 20(27), 275202 (2009)
D. Bandyopadhyay, P. Sen, J. Phys. Chem. A 114(4), 1835 (2010)
D. Bandyopadhyay, J. Mol. Model. 18(8), 3887 (2012)
R. Trivedi, D. Bandyopadhyay, J. Mater. Sci. 53(11), 8263 (2018)
M. Kumar, N. Bhattacharyya, D. Bandyopadhyay, J. Mol. Model. 18(1), 405 (2012)
D. Bandyopadhyay, J. Appl. Phys. 104(8), 084308 (2008)
A. Mentefa, F.Z. Boufadi, M. Ameri, F. Gaid, L. Bellagoun, A.A. Odeh, Y. Al-Douri, J. Supercond. Nov. Magn. 34(1), 269 (2021)
B.A. Simkin, Y. Hayashi, H. Inui, Intermetallics 13(11), 1225 (2005)
Y. Sakai, M. Matoba, I. Yamada, K. Funakoshi, T. Kunimoto, Y. Higo, Y. Kamihara, EPL 107(5), 56003 (2014)
G. Espinoza-Quintero, J.C.A. Duckworth, W.K. Myers, J.E. McGrady, J.M. Goicoechea, J. Am. Chem. Soc. 136(4), 1210 (2014)
J.M. Goicoechea, J.E. McGrady, Dalton Trans. Int. J. Inorg. Chem. 44(15), 6755 (2015)
Y. Jin, Y. Tian, X. Kuang, C. Lu, J.L. Cabellos, S. Mondal, G. Merino, J. Phys. Chem. C 120(15), 8399 (2016)
Y. Jin, S. Lu, A. Hermann, X. Kuang, C. Zhang, C. Lu, H. Xu, W. Zheng, Sci. Rep. 6(1), 30116 (2016)
G. Gopakumar, X. Wang, L. Lin, J.D. Haeck, P. Lievens, M.T. Nguyen, J. Phys. Chem. C 113(25), 10858 (2009)
A. Kumar-Singh, V. Kumar, Y. Kawazoe, Eur. Phys. J. D At. Mol. Opt. Plasma Phys. 34(1), 295 (2005)
Y. Kamata, Mater. Today 11(1), 30 (2008)
J. Zhao, R. Shi, L. Sai, X. Huang, Y. Su, Mol. Simul. 42(10), 809 (2016)
L. Sai, L. Tang, J. Zhao, J. Wang, V. Kumar, J. Chem. Phys. 135(18), 184305 (2011)
X. Huang, H.-G. Xu, S. Lu, Y. Su, R.B. King, J. Zhao, W. Zheng, Nanoscale 6(24), 14617 (2014)
X. Huang, S.-J. Lu, X. Liang, Y. Su, L. Sai, Z.-G. Zhang, J. Zhao, H.-G. Xu, W. Zheng, J. Phys. Chem. C 119(20), 10987 (2015)
X. Huang, Y. Su, L. Sai, J. Zhao, V. Kumar, J. Clust. Sci. 26(2), 389 (2015)
L. Hong, H. Wang, J. Cheng, X. Huang, L. Sai, J. Zhao, Comput. Theor. Chem. 993, 36 (2012)
X. Wu, S.-J. Lu, X. Liang, X. Huang, Y. Qin, M. Chen, J. Zhao, H.-G. Xu, R.B. King, W. Zheng, J. Chem. Phys. 146(4), 044306 (2017)
X. Wu, Q. Du, S. Zhou, X. Huang, M. Chen, L. Miao, G. Yin, J. Wang, K. Wang, B. Issendorff, L. Ma, J. Zhao, Eur. Phys. J. Plus 135(9), 734 (2020)
J.P. Perdew, K. Burke, M. Ernzerhof, Local and Gradient-Corrected Density Functionals. in Chemical Applications of Density-Functional Theory, ed. by B.B. Laird, R.B. Ross, T. Ziegler (American Chemical Society, 1996), Vol. 629, pp. 453
W.R. Wadt, P.J. Hay, J. Chem. Phys. 82(1), 284 (1985)
G.W.T.M.J. Frisch, H.B. Schlegel, G.E. Scuseria, M. Robb, J.R. Cheeseman, G. Scalmani, V., B.M. Barone, G.A. Petersson (Gaussian Inc, Wallingford, 2009)
G.E. Scuseria, C.L. Janssen, H.F. Schaefer III., J. Chem. Phys. 89(12), 7382 (1988)
G.E. Scuseria, H.F. Schaefer III., J. Chem. Phys. 90(7), 3700 (1989)
T. Lu, F. Chen, J. Comput. Chem. 33(5), 580 (2012)
J.E. Northrup, M.L. Cohen, Chem. Phys. Lett. 102(5), 440 (1983)
J.E. Kingcade, H.M. Nagarathna-Naik, I. Shim, K.A. Gingerich, J. Phys. Chem. 90(13), 2830 (1986)
C.C. Arnold, C. Xu, G.R. Burton, D.M. Neumark, J. Chem. Phys. 102(18), 6982 (1995)
J.R. Lombardi, B. Davis, Chem. Rev. 102(6), 2431 (2002)
Acknowledgements
This work was supported by the National Natural Science Foundation of China (Nos. 11904251, 12004272, 12004094, 12004095) and the research fund of Taizhou University (2018PY009, 2018PY014).
Author information
Authors and Affiliations
Corresponding authors
Supplementary Information
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Liang, X., Gao, N., Zhao, Z. et al. Theoretical insights of structural evolution and electronic properties of Ru2Gen (n = 1–16) clusters. Eur. Phys. J. Plus 137, 88 (2022). https://doi.org/10.1140/epjp/s13360-021-02299-7
Received:
Accepted:
Published:
DOI: https://doi.org/10.1140/epjp/s13360-021-02299-7