The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters
- 37 Downloads
The rare-earth doped silicon-based clusters exhibit remarkable structural, physical, and chemical properties, which make them attractive candidates as building units in designing of cluster-based materials with special optical, electronic, and magnetic properties. The structural, stability, electronic, and magnetic properties of pure silicon Sin + 1 (n = 1–9) and rare-earth doped clusters SinEu (n = 1–9) are investigated using the “stochastic kicking” (SK) global search technique combined with density functional theory (DFT) calculations. It was found that: 1) the ground state structures of pure silicon clusters tend to form compact structures rather than cages with the increase of cluster size; 2) the ground state structures for doped species were found to be additional or substitutional sites, and the rare-earth atoms tend to locate on the surface of the silicon clusters; 3) the average binding energy of the doped clusters increased gradually and exhibited the final phenomenon of saturation with the increase of clusters size. The average binding energy of doped clusters was slightly higher than that of pure silicon clusters of the same size, which indicated that the rare-earth atom encapsulated by silicon enhanced the stability of the silicon clusters to some degree; 4) the doped clusters have strong total magnetic moments, which mainly originated from the contribution of rare-earth atoms, whereas the contribution of silicon atoms were almost negligible. As the cluster size increased, the total magnetic moments of binary mixed clusters tended to be stable.
KeywordsAtomic cluster Density functional theory Magnetic moment Kick model
The project supported by the Natural Science Foundation of Fujian Province of China (Grant No. 2017 J01001), the Science and Technology Plan of Quanzhou (Grant Nos. 2018C077R and 2018C078R), the New Century Excellent Talents in Fujian Province University (Grant No. 2014FJ-NCET-ZR07), the Postgraduates’ Innovative Fund in Scientific Research of Huaqiao University and the Program for Excellent Youth in Fujian Province University (Grant No. JA13009).
- 8.Jing Q, Ge GX, Cao HB, Huang XC, Liu XY, Yang HX (2010) Structural, electronic and magnetic properties of the GenEu (n=1-13) clusters. Acta Phys-Chim Sin 26:2510–2514Google Scholar
- 12.Nigam S, Kulshreshtha SK, Majumder C (2007) Theoretical study of pure (Sin) and doped silicon (AlSin-1 and PSin-1) clusters (n=2–13) using Ab initio molecular orbital theory. J Comput Methods Sci Eng 7:319–335Google Scholar
- 18.Guo LJ, Liu X, Zhao GF et al (2007) Computational investigation of TiSin(n=2-15) clusters by the density-functional theory. J Chem Phys 126:1395Google Scholar
- 35.Raghavachari K (1986) Theoretical study of small silicon clusters: equilibrium geometries and electronic structures of Sin (n=2-7, 10). J Chem Phys 84:5672–5686Google Scholar
- 46.Jaiswal S, Babar VP, Kumar V (2013) Growth behavior, electronic structure, and vibrational properties of SinY anion clusters (n=4-20): metal atom as linker and endohedral dopant. Phys Rev B 88:085412Google Scholar
- 48.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, VreVen T, Montgomery Jr JA, Peralta JE, Ogliaor F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, YazyeV O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dan-nenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09, revision C.01. Gaussian Inc, WallingfordGoogle Scholar