Nearly-free-electron gas in a silicon cage

Reveles, J. Ulises

doi:10.1103/physrevb.72.165413

Cited by 65 publications

(15 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, the amount of experimental data on neutral (doped) clusters is limited. On the other hand, several theoretical studies have been conducted on bare [13][14][15][16] and transition metal doped 4,[17][18][19] neutral silicon clusters, particularly focusing on the geometry of those species. Few experimental data are available to confirm the predicted structures.…”

Section: Introductionmentioning

confidence: 99%

The structures of neutral transition metal doped silicon clusters, Sin X (n = 6−9; X = V, Mn)

Claes

Ngân

Haertelt

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

We present a combined experimental and theoretical investigation of small neutral vanadium and manganese doped silicon clusters Si(n)X (n = 6-9, X = V, Mn). These species are studied by infrared multiple photon dissociation and mass spectrometry. Structural identification is achieved by comparison of the experimental data with computed infrared spectra of low-lying isomers using density functional theory at the B3P86∕6-311+G(d) level. The assigned structures of the neutral vanadium and manganese doped silicon clusters are compared with their cationic counterparts. In general, the neutral and cationic Si(n)V(0,+) and Si(n)Mn(0,+) clusters have similar structures, although the position of the capping atoms depends for certain sizes on the charge state. The influence of the charge state on the electronic properties of the clusters is also investigated by analysis of the density of states, the shapes of the molecular orbitals, and NBO charge analysis of the dopant atom.

show abstract

Section: Introductionmentioning

confidence: 99%

The structures of neutral transition metal doped silicon clusters, Sin X (n = 6−9; X = V, Mn)

Claes

Ngân

Haertelt

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…3 Somewhat analogous to the case of atoms, the quantum confinement of electrons in small compact symmetric metallic clusters also results in electronic states grouped into shells with a different sequence 1S 2 , 1P 6 , 1D 10 , 2S 2 ,… (the electronic states in clusters are labeled by uppercase letters while the atomic states are labeled by lowercase letters). [4][5][6][7][8] Like atoms, clusters with filled electronic shells lead to stable species as manifested through magic numbers 9 observed at cluster sizes containing 2, 8, 18, 20, 34, 40,… valence electrons. This analogy, originally introduced through the electronic states in a "jellium sphere" where the confined electron gas is subjected to a uniform spherical positive background of the size of the cluster, extends beyond this oversimplified model.…”

Section: Introductionmentioning

confidence: 99%

Magnetism of electrons in atoms and superatoms

Medel

Reveles

Khanna

2012

Journal of Applied Physics

View full text Add to dashboard Cite

The quantum states of electrons in small symmetric metallic clusters are grouped into shells similar to the electronic shells in free atoms, leading to the conceptual basis for defining superatoms. The filling of the electronic shells in clusters, however, do not follow Hund's rule and usually result in non-magnetic species. It is shown that by embedding a transition metal in group II atoms, one can stabilize superatoms with unpaired electronic supershells. We demonstrate this intriguing effect through electronic structure studies of MnSr n (n ¼ 6-12) clusters within first principles generalized gradient calculations. The studies identify an unusually stable magnetic MnSr 9 species with a large exchange splitting of 1.82 eV of the superatomic D-states. It is shown that the exchange split d-states in the Mn atom induce exchange splitting in S and D superatomic shells because of the hybridization between orbitals of selected parity. The magnetic MnSr 9 cluster with 25 valence electrons has filled 1S 2 , 1P 6 , 1D 10 , 2S 2 shells, making it highly stable, and an open shell of 5 unpaired D electrons breeding the magnetic moment. The stable cluster is resistant to collapse as two motifs are united to form a supermolecule. V

show abstract

“…So in recent years, many researches focused on the TM-doped silicon cagelike clusters both experimentally [25][26][27][28][29] and theoretically. [30][31][32][33][34][35][36][37][38] In their reports, the TM atoms were found to be a good dopant to stabilize the cagelike TMSi n clusters, because of their suitable atom size and d-band filling. There are also some interesting discussions on the geometries, charge properties, magnetic properties, and electronic counting rules for the TMsilicon cagelike clusters.…”

Section: Introductionmentioning

confidence: 99%

Density-functional study of structural, electronic, and magnetic properties of the EuSin (n=1–13) clusters

Guo-jie¹,

Sun²,

Gu³

et al. 2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

The geometries, stabilities, and electronic and magnetic properties of europium encapsulated EuSi(n) (n=1-13) clusters have been investigated systematically by using relativistic density functional theory with generalized gradient approximation. Starting from n=12, the Eu atom completely falls into the center of the Si frame, i.e., EuSi(12) is the smallest fully endohedral Eu silicon cluster. The interesting finding is in good agreement with the recent experimental results on the photoelectron spectroscopy of the europium silicon clusters [A. Grubisic, H. P. Wang, Y. J. Ko, and K. H. Bowen, J. Chem. Phys. 129, 054302 (2008)]. The magnetic moments of the EuSi(n) (n=1-13) clusters are also studied, and the results show that the total magnetic moments of the EuSi(n) clusters and the magnetic moments on Eu do not quench when the Eu is encapsulated in the Si outer frame cage. It is concluded that most of the 4f electrons of the Eu atom in the EuSi(12) cluster do not interact with the silicon cage and the total magnetic moments are overwhelming majority contributed by the 4f electrons of the Eu atom. According to the binding energy per atom, the second difference in energy (Delta(2)E), and vertical ionization potential, the EuSi(n) (n=4,9,12) clusters are very stable.

show abstract

Nearly-free-electron gas in a silicon cage

Cited by 65 publications

References 26 publications

The structures of neutral transition metal doped silicon clusters, Sin X (n = 6−9; X = V, Mn)

The structures of neutral transition metal doped silicon clusters, Sin X (n = 6−9; X = V, Mn)

Magnetism of electrons in atoms and superatoms

Density-functional study of structural, electronic, and magnetic properties of the EuSin (n=1–13) clusters

Contact Info

Product

Resources

About