The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co, Ni)

Chen, Xuan; Deng, Kaiming; Liu, Yuzhen; Tang, Chunmei; Yuan, Yongbo; Tan, Weishi; Wang, Xin

doi:10.1063/1.2969111

Cited by 30 publications

(27 citation statements)

References 39 publications

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“…LU-MO + 2, indicating that the 3d electrons play an very important role in the electronic excitation spectrum. This character further approves the conclusion that the hybridization between 3d of M and 3s, 3p states of Si in MSi 12 clusters is stronger than that between 3d of M and 5s, 5p of Sn in MSn 12 clusters (M = Ti-Ni), which has been confirmed by their magnetic property [7,47]. Moreover, even for the M with filled 3d shell (Cu and Zn), the participation of 3d orbitals in electronic excitation is still impressive.…”

Section: Optical Absorption Spectrasupporting

confidence: 82%

(Hyper)polarizabilities and optical absorption spectra of MSi12 clusters (M=Sc–Zn): A theoretical study

et al. 2010

Chemical Physics Letters

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Section: Optical Absorption Spectrasupporting

confidence: 82%

(Hyper)polarizabilities and optical absorption spectra of MSi12 clusters (M=Sc–Zn): A theoretical study

et al. 2010

Chemical Physics Letters

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“…During the last few decades, copper clusters have been demonstrated to have similar catalytic activities with those of gold clusters for the low temperature CO oxidation and partial oxidation of hydrocarbons 1 2 3 4 5 6 . At the same time, theoretical and experimental work has also shown that the nature of small clusters can be considerably modified by the addition of impurity atom(s) 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 . Copper clusters doped with different transition-metal atoms have been expected to tailor the desired catalytic, electronic, magnetic and optical properties for potential applications in solid state chemistry, microelectronics, nanotechnology and materials science 40 41 42 43 44 45 46 47 48 49 50 .…”

mentioning

confidence: 99%

Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

Die

Zheng

Zhao

et al. 2016

Sci Rep

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The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1–12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms.

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“…It can trap an atom from most of the transition metals or f‐block elements to form endohedral stannaspherenes, which possess diverse magnetic and optical properties . While previous studies only focus on isolated stannaspherene clusters or cluster dimers, their possibility of forming extended ferromagnetic materials remains to be explored.…”

Section: Background and Originality Contentmentioning

confidence: 99%

Computational Design of One‐Dimensional Ferromagnetic Semiconductors in Transition Metal Embedded Stannaspherene Nanowires

Yang

2019

Chin. J. Chem.

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of main observation and conclusion Developing low dimensional semiconductors with moderate band gaps, intrinsic ferromagnetism and large magnetic anisotropy energies (MAEs) is very desirable for high-speed nano-spintronic devices, which, however, still remains a big challenge. Here, via first principles calculations, a potential route to realize such materials is proposed based on a new class of one-dimensional transition metal (TM) embedded stannaspherene (Sn 12 2-) nanowires [TM 2 (Sn 12 )] ∞ (TM = Ti-Ni). Three semiconductors with robust ferromagnetism are achieved with TM = V, Cr and Fe, which all exhibit direct or quasi-direct band gaps around 1.0 eV, rendering their great potentials for visible light optoelectronic applications. Interestingly, [Cr 2 (Sn 12 )] ∞ and [Fe 2 (Sn 12 )] ∞ are both identified as bipolar magnetic semiconductors (BMS) with valence and conduction band edges spin polarized in the opposite directions, which are promising for realizing switch of carriers' spin orientation by electrical gating, while *V 2 (Sn 12 )] ∞ exhibits a half semiconductor (HSC) property with valence and conduction band edges spin polarized in the same direction and can be used for spin-polarized carriers generation. Moreover, sizable MAEs are discovered in these nanowires, which are at least two orders of magnitude larger than those of Fe, Co and Ni bulks and also significantly larger than current ferromagnetic semiconductors.www.cjc.wiley-vch.de

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The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co, Ni)

Cited by 30 publications

References 39 publications

(Hyper)polarizabilities and optical absorption spectra of MSi12 clusters (M=Sc–Zn): A theoretical study

(Hyper)polarizabilities and optical absorption spectra of MSi12 clusters (M=Sc–Zn): A theoretical study

Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

Computational Design of One‐Dimensional Ferromagnetic Semiconductors in Transition Metal Embedded Stannaspherene Nanowires

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