Structures and charge distributions of cationic and neutral Li X  (X = Na and K)

Jiang, Zhenyi; Lee, Kuo‐Hsing; Chu, San‐Yan

doi:10.1016/j.ijms.2006.04.002

Cited by 13 publications

(10 citation statements)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These structures are bound by ∼3000 cm −1 with respect to K 2 + Rb 2 or KRb + KRb. The electronic structure of these two isomers is very similar, and their stability is likely due to three-center bonds of the sort proposed for Li n Na 4−n clusters [15,16]. The rhombic K 2 Rb 2 structure has a short (∼4Å) distance and a long (∼8Å) Rb-Rb distance.…”

mentioning

confidence: 84%

See 1 more Smart Citation

Structure and thermochemistry ofK2Rb, KRb2, and

2010

View full text Add to dashboard Cite

The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies of the fragment and product energetics. We have calculated accurate gradient optimized ground-state structures and zero-point corrected atomization energies for the trimers and tetramers formed by the reaction of KRb with KRb and corresponding isolated atoms. The K 2 Rb and KRb 2 trimers are found to have global minima at the C 2v configuration with atomization energies of 6065 and 5931 cm −1 while the tetramer is found to have two stable planar structures, of D 2h and C s symmetry, which have atomization energies of 11131 cm −1 and 11133 cm −1 , respectively. We have calculated the minimum energy reaction path for the reaction KRb + KRb to K 2 + Rb 2 and found it to be barrierless.

show abstract

mentioning

confidence: 84%

“…These homonuclear trimers have A ground electronic states in C s symmetry that correlate to B 2 symmetry in C 2v . Previous mixed alkali tetramer studies have been limited to structure studies of Li n X m (X = Na and K) [15,16] and that of RbCs + RbCs [17]. To date no such calculations have been reported for the heteronuclear K n Rb m tetramer molecules.…”

mentioning

confidence: 99%

Structure and thermochemistry ofK2Rb, KRb2, and

2010

View full text Add to dashboard Cite

show abstract

“…In addition, a considerable amount of work has been carried out on lithium clusters doped with an impurity atom, which can lead to fundamental changes in geometries, energy properties, and the bonding nature of lithium clusters. For example, the heterogeneous XLi n clusters doped with group IA elements with X = Na and K, − group IIA elements including beryllium BeLi n and magnesium MgLi n , group IIIA elements such as BLi n − and AlLi n , − and group IVA with X = C, Si, Ge, and Sn − have extensively been studied by many groups. These studies focused on the investigations of s-block and p-block element doped small lithium clusters; however, there have been few studies on lithium clusters doped with transition elements.…”

Section: Introductionmentioning

confidence: 99%

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Zhang

Feng

et al. 2013

J. Phys. Chem. A

View full text Add to dashboard Cite

We demonstrated a first-principles investigation to search for magnetic superatoms in the vanadium-doped lithium clusters VLi(n) (n = 1-13). The stabilities of VLi(n) clusters were determined through geometrical and electronic optimizations. It is found that the growth pattern of VLi(n) in 3-space follows adding a Li atom capped on VLi(n-1) clusters. All doped clusters show larger relative binding energies compared with pure Li(n+1) partners and display tunable magnetic properties. When n = 8-13, the VLi(n) clusters adopt a cage-like structure with an endohedral V atom and are identified as superatoms with their magnetic moments successively decreasing from 5 to 0 μB. The isolated VLi8 superatom is emphasized due to its robust magnetic moment as well as high structural and chemical stability analogue of a single Mn(2+) ion. Molecular orbitals analysis shows that VLi8 has an electronic configuration of 1S(2)1P(6)1D(5), exhibiting Hund's filling rule of maximizing the spin-like atoms. Electronic shell structures of 1S(2) and 1P(6) are virtually unchanged in Li9 cluster as the V atom substitutes for the embedded Li atom, indicating that the electron-shell-closing model is valid for explaining its structures and stabilities. The results show that the tailored magnetic building blocks for nanomaterials can be formed by seeding magnetic dopants into alkali metal cluster cages.

show abstract

“…Because evidence of trilithium oxide Li 3 O was reported, a number of studies of lithium-rich binary clusters have been carried out. Jiang et al and Deshpande et al reported on the structures and electronic properties of Li n X with X = K, Na. Baruah and Kanhere reported a topological study of the charge densities of small clusters Li n X with X = Mg, Be and n = 1–6.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Thermochemical Properties of Small Neutral and Cationic Lithium Clusters and Boron-Doped Lithium Clusters: Li_n^0/+ and Li_nB^0/+ (n = 1–8)

et al. 2011

View full text Add to dashboard Cite

The stability, electronic structure, and thermochemical properties of the pure Li(n) and boron-doped Li(n)B (n = 1-8) clusters in both neutral and cationic states are studied using electronic structure methods. The global equilibrium structures are established, and their heats of formation are evaluated using the G3B3 and CCSD(T)/CBS methods based on the density functional theory geometries. Theoretical adiabatic ionization energies (IE(a)) for the Li(n) clusters are in good agreement with experiment: Li(2) (G3B3, 5.21 eV; CCSD(T), 5.14 eV; expt, 5.1127 ± 0.0003 eV), Li(3) (4.16, 4.11, 4.08 ± 0.10), Li(4) (4.76, 4.68, 4.70 ± 0.05), Li(5) (4.11, 4.06, 4.02 ± 0.10), Li(6) (4.46, 4.32, 4.20 ± 0.10), Li(7) (4.07, 3.99, 3.94 ± 0.10), and Li(8) (4.49, 4.31, 4.16 ± 0.10). The Li(4) experimental IE(a) has been revised on the basis of the Franck-Condon simulations. Species Li(5)B, Li(6)B(+), Li(7)B, and Li(8)B(+) exhibit high stability as compared to their neighbors, which can be understood by considering the magic numbers of the phenomenological shell model (PSM).

show abstract

Structures and charge distributions of cationic and neutral Li X (X = Na and K)

Cited by 13 publications

References 61 publications

Structure and thermochemistry ofK2Rb, KRb2, and

Structure and thermochemistry ofK2Rb, KRb2, and

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Electronic Structure and Thermochemical Properties of Small Neutral and Cationic Lithium Clusters and Boron-Doped Lithium Clusters: Li_n^0/+ and Li_nB^0/+ (n = 1–8)

Contact Info

Product

Resources

About

Structures and charge distributions of cationic and neutral Li X (X = Na and K)

Cited by 13 publications

References 61 publications

Structure and thermochemistry ofK2Rb, KRb2, and

Structure and thermochemistry ofK2Rb, KRb2, and

Magnetic Superatoms in VLin (n = 1–13) Clusters: A First-Principles Prediction

Electronic Structure and Thermochemical Properties of Small Neutral and Cationic Lithium Clusters and Boron-Doped Lithium Clusters: Lin0/+ and LinB0/+ (n = 1–8)

Contact Info

Product

Resources

About

Magnetic Superatoms in VLi_n (n = 1–13) Clusters: A First-Principles Prediction

Electronic Structure and Thermochemical Properties of Small Neutral and Cationic Lithium Clusters and Boron-Doped Lithium Clusters: Li_n^0/+ and Li_nB^0/+ (n = 1–8)