Interactions of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Na</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>dimer with a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule

As, Hira; Ak, Ray

doi:10.1103/physreva.54.2205

Cited by 13 publications

(10 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This does not help much in elucidating the actual structure of Na n C 60 compounds. The ab initio calculations by Hira and Ray, 9 performed at the unrestricted Hartree-Fock (UHF) level, and the recent density functional theory (DFT) calculations by Hamamoto and coworkers, 16 using the local density approximation (LDA), predict quite different results for the physical properties and favored structures of Na 2 on C 60 .…”

Section: 916mentioning

confidence: 99%

See 1 more Smart Citation

Nucleation of a sodium droplet onC60

et al. 2003

View full text Add to dashboard Cite

We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct an empirical atomistic model in order to treat larger sizes in a statistical and dynamical context. Fluctuating charges are incorporated to account for charge transfer between sodium and carbon atoms. By performing systematic global optimization in the size range 1 ≤ n ≤ 30, we find that NanC60 is homogeneously coated at small sizes, and that a growing droplet is formed above n ≥ 8. The separate effects of single ionization and thermalization are also considered, as well as the changes due to a strong external electric field. The present results are discussed in the light of various experimental data.

show abstract

Section: 916mentioning

confidence: 99%

“…For adjacent sites, the Na-Na distance was also optimized. [9] b DFT-LDA calculations [16] The adsorption energies for Na 2 C 60 [Eq.…”

mentioning

confidence: 99%

Nucleation of a sodium droplet onC60

et al. 2003

View full text Add to dashboard Cite

show abstract

“…10,11,[18][19][20][21] Hira and Ray have performed calculations for Na 2 C 60 , with the two sodium atoms on opposite sites or with a dimer on one site. 26 The structure of lowest energy was obtained for a sodium dimer bound to C 60 . This is in agreement with our experimental results.…”

Section: Enhanced Electric Polarizability In Metal C 60 Compounds: Fomentioning

confidence: 99%

Enhanced electric polarizability in metal C60 compounds: Formation of a sodium droplet on C60

Dugourd

Antoine

Rayane

et al. 2001

The Journal of Chemical Physics

View full text Add to dashboard Cite

Articles you may be interested inElectric dipole (hyper)polarizabilities of spatially confined LiH molecule J. Chem. Phys. 137, 094307 (2012); 10.1063/1.4748144 Thermally induced polarizabilities and dipole moments of small tin clusters J. Chem. Phys. 136, 134320 (2012); 10.1063/1.3699071Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers A systematic study of basis set, electron correlation, and geometry effects on the electric multipole moments, polarizability, and hyperpolarizability of HCl

show abstract

“…They concluded that a sodium droplet is formed on the surface of the fullerene. These apparent contradictory results are surprising, as far as they rely on similar experimental conditions but different interpretations.The situation is in fact even more intricate due to the variety of theoretical conclusions on the very same systems [9,10,11,12]. With the exception of the study by Rubio and coworkers [9], which assumes complete wetting of C 60 by sodium in a continuous two-shell jellium description, the electronic structure calculations by Hira and Ray [10,11], and by Hamamoto et al…”

mentioning

confidence: 99%

“…With the exception of the study by Rubio and coworkers [9], which assumes complete wetting of C 60 by sodium in a continuous two-shell jellium description, the electronic structure calculations by Hira and Ray [10,11], and by Hamamoto et al…”

mentioning

confidence: 99%

Wetting-to-Nonwetting Transition in Metal-CoatedC60

et al. 2003

View full text Add to dashboard Cite

Based on ab initio and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C60 below 8 Na atoms, and a progressive droplet formation above this size. The effects of ionization, temperature, and external electric field indicate that the various, and apparently contradictory, experimental results can indeed be put into agreement. PACS numbers: 61.48.+c,36.40.Qv,34.70.+e Fullerene molecules are now commonly used as building blocks of complex materials having unusual physical and chemical properties [1]. The possibilities offered by molecules such as C 60 or C 70 in terms of electric or optical devices have laid ground for the rapidly expanding nanotechnology area. The interaction between fullerenes and alkali atoms has attracted a lot of attention after the discovery of superconductivity in the K 3 C 60 solid [2]. Sodium-C 60 compounds have also received much attention [3,4]. More recently, several groups investigated experimentally the gas phase properties of exohedral alkali-C 60 compounds [5,6,7], to further predict the solid state of alkali-doped fullerite.Using mass spectrometry, Martin and coworkers [6] inferred from the most stable "magic numbers" that sodium covers the C 60 molecule in a continuous and homogeneous fashion, and that metallic bonding starts above 6 metal atoms. Palpant and coworkers [7] deduced from photoelectron spectroscopy measurements that coating proceeds by trimers units rather than single atoms. They also estimated that metallic bonding only appears at n = 13 sodium atoms. Very recently, Dugourd and coworkers [8] measured the electric polarizability of Na n C 60 clusters in the range 1 ≤ n ≤ 34. They concluded that a sodium droplet is formed on the surface of the fullerene. These apparent contradictory results are surprising, as far as they rely on similar experimental conditions but different interpretations.The situation is in fact even more intricate due to the variety of theoretical conclusions on the very same systems [9,10,11,12]. With the exception of the study by Rubio and coworkers [9], which assumes complete wetting of C 60 by sodium in a continuous two-shell jellium description, the electronic structure calculations by Hira and Ray [10,11], and by Hamamoto et al.[12] reach different conclusions as to whether the Na 2 molecule remains as a dimer or dissociates into atoms, which locate on opposite sides of C 60 . At the unrestricted HartreeFock level, Hira and Ray find that charge transfer is negligible in NaC 60 , in apparent contradiction with experiments [7,8], and also that Na 2 remains as a dimer loosely bound to C 60 . On the other hand, the more realistic density-functional theory (DFT) calculations performed by Hamamoto and coworkers [12] at the local density approximation level tend to favor regular coating, preferentially by trimers, in agreement with the picture of Palpant et al. [7]. However, all these ab initio investig...

show abstract

Interactions of theNa2dimer with aC60molecule

Cited by 13 publications

References 33 publications

Nucleation of a sodium droplet onC60

Nucleation of a sodium droplet onC60

Enhanced electric polarizability in metal C60 compounds: Formation of a sodium droplet on C60

Wetting-to-Nonwetting Transition in Metal-CoatedC60

Contact Info

Product

Resources

About