The simplest heteronuclear metal cluster: LiBe

Schlachta, Richard; Fischer, Ingo; Rosmus, P.; Bondybey, V. E.

doi:10.1016/s0009-2614(90)87089-a

Cited by 29 publications

(37 citation statements)

References 24 publications

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“…According to the nuclear charge for Be (?4e) and Li (?3e), the 1 s core of Be atom has small spatial extent than that of Li and from the electro-negativity difference between Li (0.98) and Be (1.57), one can see that the charge is attracted toward Be atoms, which is clearly shown by the red (0.0000) and green (0.6000) colors according to charge density scale corresponds to the maximum charge accumulation site. The calculated distance between Li-Be atoms is about 2.55 Å , which agrees well with the experimental value (2.59 Å ) [26] …”

Section: Electronic Band Structure Dispersion and Density Of Statessupporting

confidence: 89%

Dispersion of electronic bands in intermetallic compound LiBe and related properties

Reshak

2015

Indian J Phys

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Based on the all-electron full-potential linearized augmented plane wave within density functional theory calculations dispersion of the electronic band structure, total and the angular momentum resolved projected density of states, the shape of Fermi surface, the electronic charge density distribution and the optical response of the intermetallic LiBe compound are performed. Seeking the influence of the different exchange correlations on the ground state properties of the intermetallic LiBe, calculations are performed within four types of exchange correlations, namely the local density approximation, general gradient approximation, Engel-Vosko generalized gradient approximation and the modified Becke-Johnson potential. It has been found that replacing the exchange correlations exhibit insignificant influence on the bands dispersion, density of states and hence the optical properties. The obtained results suggest that there exists a strong hybridization between the states resulting in covalent bonds. The Fermi surface is formed by two bands and the center of the Fermi surface is formed by holes. The electronic charge density distribution confirms that the charge is attracted toward Be atoms and the calculated bond lengths are in good accordance with the available experimental data. To get deep insight into the electronic structure, the optical properties are investigated and analyzed in accordance with the calculated band structure and the density of states.

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Section: Electronic Band Structure Dispersion and Density Of Statessupporting

confidence: 89%

Dispersion of electronic bands in intermetallic compound LiBe and related properties

Reshak

2015

Indian J Phys

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“…The two high-lying 411 states interact strongly with another 411 not shown in the graph and as a consequence avoid a crossing at -3. 2 and another one at -3.8 a, The state h411 is the second state dissociating into the third atomic channel. As a check of the quality of the results presented in this work, and in the absence of any experimental or any other theoretical results, we have also collected in Table 1 the differences in energies of the various molecular states at R = 10.0 ao and compared them with the differences in energies of the atomic terms.…”

Section: A Energetic Aspects and States Compositionmentioning

confidence: 99%

Theoretical Study of the Electronic Structure and Spectroscopic Properties of a New Diatomic Molecule: BeB

Ornellas¹,

Valentim²

1994

J. Phys. Chem.

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This study reports reliable theoretical evidence of the existence of a new diatomic molecule, the species BeB.Complementing previous investigations predicting also the existence of new species like BeN and BeC, it allows one to have now a global view of the properties and bonding of diatomics of beryllium with first/ second row atoms. The electronic structure was studied at the multireference single and double excitations configuration interaction (MRSDCI) level as implemented in the MELD codes and with natural orbitals (for the 42-state) as the one-particle basis. Eighteen electronic states have been characterized with the ground state being a X211 with a relatively long equilibrium intemuclear distance (Re = 3.654 %) and a sinal1 dissociation energy (De = 0.86 eV). The next doublet is also weakly bound with Re = 3.982 and De = 0.48 eV. These states are followed by two close-lying quartets at 0.568 eV (a42-), Re = 3.246 ao, and at 0.593 eV (b4n), Re = 3.460 ao, with much deeper potentials, 3.04 and 3.02 eV, respectively. The curves crossings between these three excited states and another group of four doublet states lying between 1.5 and 1.8 eV will certainly be responsible for a complex structure in the spectra of this molecule. Complementing the electronic description of all states, vibrational and rotational constants are also presented as well as dipole moment functions and vibrationally averaged dipole moments. A graphical display of contour maps of the valence orbitals as a function of the intemuclear distance clearly illustrates the electron rearrangements occumng during molecule formation and the participation of beryllium 2p orbital in a n-type bond. BeB shows more resemblance with the isoelectronic molecule B2' rather than with BeC'. A comparison of the ground state spectroscopic properties of BeB with the other firsthecond row beryllium diatomics is also presented.

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“…6,7 Nowadays, many ab initio calculations yield a slightly attractive ground state for LiBe and the beryllium dimer Be 2 . [8][9][10][11][12][13] Difficulties and differencies between the calculation are usually assigned to the quasidegeneracy of the 2s and 2p orbit- als of the Be atom. Highly sophisticated ab initio methods with very high angular moment basis functions are needed for the accurate calculation of the electronic structure and properties of these compounds.…”

Section: ͑4͒mentioning

confidence: 99%

“…If reliable values are available for atom-atom systems in which the atoms are in their ground state, very little is precisely known for excited atoms. There is a great current interest in the structure and chemical properties of small metal clusters, [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] notably those containing Group II elements characterized by weakly bound states and excited states. Experimental techniques combining YAG laser vaporization with collisional cooling are well suited to study weakly bound molecules of this kind.…”

Section: Introductionmentioning

confidence: 99%

“…Be 2 ͑Refs. 14-16, 21-32͒ and LiBe [6][7][8][9][10][11] are, respectively, the simplest and lightest homonuclear and heteronuclear metal clusters. Concerning this kind of molecule for which several theoretical studies have been reported, with results and predictions often quite contradictory, experimen-talists and theoreticians have recently focused specific attention on the study of their low-lying electronic states.…”

Section: Introductionmentioning

confidence: 99%

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Long-range coefficients for the low-lying electronic states of BeLi and Be2

Bégué

Mérawa

Rérat

et al. 1999

The Journal of Chemical Physics

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Electronically excited and ionized states of the CH 2 CH 2 OH radical: A theoretical study Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule SiBUsing the frequency-dependent dipole polarizabilities calculated for the five lowest states 2 1 S, 2 3 P, 2 1 P, 3 3 S and 3 1 S of Be and for the 2 2 S and 2 2 P states of Li, from our time-dependent gauge invariant method, estimates of C 6 were obtained for all the first molecular states dissociations: 2 1 Sϩ2 1 S, 2 1 Sϩ2 3 P, 2 1 Sϩ2 1 P and 2 3 Pϩ2 3 P of Be-Be and 2 2 Sϩ2 1 S, 2 2 Pϩ2 1 S and 2 2 Pϩ2 3 P of Li-Be. Some higher interactions between these states were also estimated: 2 1 Sϩ3 1 S, 3 3 Sϩ2 3 P, 2 1 Pϩ2 1 P, 3 1 Sϩ2 1 P, 3 3 Sϩ3 3 S, 2 1 Pϩ2 3 P, and 3 1 S ϩ3 1 S for the homonuclear system, 2 2 Pϩ2 1 P and 2 2 Sϩ2 3 P for the heteronuclear one. Experimentally, only the (X 1 ⌺ g ϩ ) ground state, and the two first ͑A 1 ⌸ u and B 1 ⌺ u ϩ ͒ states, which dissociate in 2 1 Sϩ2 1 S and 2 1 Sϩ2 1 P channels respectively, are known for Be 2 . The long-range coefficients reported for almost all of the low-lying states are new.

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The simplest heteronuclear metal cluster: LiBe

Cited by 29 publications

References 24 publications

Dispersion of electronic bands in intermetallic compound LiBe and related properties

Dispersion of electronic bands in intermetallic compound LiBe and related properties

Theoretical Study of the Electronic Structure and Spectroscopic Properties of a New Diatomic Molecule: BeB

Long-range coefficients for the low-lying electronic states of BeLi and Be2

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