Electronic structure of Lanthanum-carbon clusters

Ayuela, Andrés; Seifert, Gotthard; Schmidt, R.

doi:10.1007/s004600050291

Cited by 17 publications

(18 citation statements)

References 13 publications

(19 reference statements)

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“…For example, in Fig. 1a, it can be seen that the LaC 5 and C 13 cluster existed independently of each other, and coalesced at about 530 ps and that the LaC 19 was formed after the addition of a carbon atom at about 550 ps When the cluster was smaller than LaC 5 , short carbon chains surrounded the La atom (in a fan-type structure [20,21]), as is shown in Fig. 1b.…”

Section: Lanthanum-containing Systemmentioning

confidence: 83%

A molecular dynamics study on the formation of metallofullerene

Yamaguchi

Maruyama

1999

The European Physical Journal D

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The growth process of metallofullerene was studied by the use of the molecular dynamics method. Based on density functional theory (DFT) calculations of various forms of small clusters MCn and Mn (M = La, Sc, Ni), multi-body classical potential functions for M-C and M-M interactions were constructed with the Morse term and the Coulomb term as functions of the coordinate number of a metal atom. The clustering process, starting from 500 isolated carbon atoms and 5 metal atoms, was simulated under a controlled temperature condition, Tc = 3000 K. When La atoms were applied, the stable open-cap structure surrounding the La atom resulted in the lanthanum-containing caged cluster. For the Sc-C system, the host carbon clusters were not affected as much as they were in the La-C case, because of the weaker Coulomb interaction. The precursor Sc atom was encapsulated in the host cage at the final stage of the growth process. For the Ni-C system, the precursor clusters were similar to those in Sc-C system, although the Ni atom finally stayed on the face of a large ring of the caged structure. PACS. 36.40.-c Atomic and molecular clusters -31.15.Qg Molecular dynamics and other numerical methods a Corresponding

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Section: Lanthanum-containing Systemmentioning

confidence: 83%

A molecular dynamics study on the formation of metallofullerene

Yamaguchi

Maruyama

1999

The European Physical Journal D

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“…The group IIIa carbides with more than two carbon atoms were studied theoretically before, and it was found that MC 3 (MϭY,La) carbides ex-hibit ring equilibrium structures. 17,19,35,36 A ring equilibrium geometry was also predicted for the ground state of the ScC 3 molecule. 12 Several geometrical arrangements for ScC 3 are considered here at the DFT level; these included C 2v ring, C ϱv linear, C 2v top, C s bend, and nonplanar C 3v structures ͑Fig.…”

Section: à In Ground and Electronic Excited Statesmentioning

confidence: 95%

Electronic structure and spectroscopic properties of electronic states of ScC3 and ScC3−

Roszak

Majumdar

Balasubramanian

2002

The Journal of Chemical Physics

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Articles you may be interested inInteraction of diatomic germanium with lithium atoms: Electronic structure and stability Spectroscopic properties of novel aromatic metal clusters: NaM 4 ( M = Al,Ga,In ) and their cations and anions Structural and electronic properties of Ge n m− and KGe n − Zintl anions (n=3-10;m=2-4) from density functional theory Theoretical studies on the electronic and thermodynamic properties of several electronic states are presented for the ScC 3 molecule and the ScC 3Ϫ anion employing state-of-the-art techniques that included up to 13 million configurations. The ground and the low-lying electronic states of these two species have been predicted to have C 2v ring structures. On the basis of our computed results on the low-lying excited electronic states, we have suggested assignment of the observed anion photodetachment spectra of ScC 3Ϫ . Thermodynamic properties of reactions involving ScC 3 are corrected using the computed gas-phase properties of the molecule and the partition functions. Thermodynamic functions of ScC 3Ϫ are also determined by fitting the available experimental data with thermodynamic energy cycles. The nature of bonding in the neutral and the anionic carbides has been considered.

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“…11 The C 2v ring structure for ScC 3 is also reasonable since the isoelectronic YC 3 and LaC 3 clusters are known to have the same structure from previous theoretical studies. [14][15][16][17][18] The trend of the EA shown in Fig. 3 is interesting.…”

Section: Preliminary Theoretical Calculationsmentioning

confidence: 99%

“…13 Other MC 3 clusters studied theoretically involve YC 3 and LaC 3 , both of which have been concluded to have C 2v ring structures. [14][15][16][17][18] In the present paper, we report vibrationally resolved PES spectra of MC 3…”

Section: Introductionmentioning

confidence: 99%

Vibrationally resolved photoelectron spectroscopy of the first row transition metal and C3 clusters: MC3− (M=Sc, V, Cr, Mn, Fe, Co, and Ni)

Wang

2000

The Journal of Chemical Physics

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We report photoelectron spectra of the MC 3 Ϫ clusters for MϭSc, V, Cr, Mn, Fe, Co, and Ni at two photon energies, 355 and 266 nm. Vibrational structure is resolved for the ground and excited state detachment transitions for all the clusters except for CoC 3 Ϫ and NiC 3 Ϫ. Electron affinity ͑EA͒ and vibrational frequencies for the MC 3 clusters are obtained. Complicated low-lying excited state features are observed for all the species. We find that the trend of the EA across the 3d series for the MC 3 clusters is similar to that of the MC 2 species. The vibrational frequency is found to increase from ScC 3 to TiC 3 and then decreases monotonically to the right of the 3d series. Preliminary density functional theory calculations are performed on all the MC 3 and MC 3 Ϫ clusters at several initial geometries and spin multiplicities. We find that the ground states of all the MC 3 and MC 3 Ϫ species have C 2v ring structures. The calculated M-C stretching frequency for all the MC 3 species is in good agreement with the experimental measurement, lending credence to the obtained C 2v structure.

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Electronic structure of Lanthanum-carbon clusters

Cited by 17 publications

References 13 publications

A molecular dynamics study on the formation of metallofullerene

A molecular dynamics study on the formation of metallofullerene

Electronic structure and spectroscopic properties of electronic states of ScC3 and ScC3−

Vibrationally resolved photoelectron spectroscopy of the first row transition metal and C3 clusters: MC3− (M=Sc, V, Cr, Mn, Fe, Co, and Ni)

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