scholarly journals Electronic Structure and Bonding of the Ground State of Alkaline-Earth-Metal Monoxides and Carbides

2000 ◽  
Vol 104 (46) ◽  
pp. 10882-10886 ◽  
Author(s):  
P. Fuentealba ◽  
A. Savin
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Structure And Bonding

Effect of alkaline earth metal at the single wall CNT mouth on the electronic structure and second hyperpolarizability

2016 ◽  
Vol 15 (05) ◽  
pp. 1650040 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Electronic Structure ◽  
Metal Atom ◽  
Ground State ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Longitudinal Component ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
Two State Model

In the present work, electronic structure and second hyperpolarizability of a number of alkaline earth metals (M [Formula: see text] Be, Mg and Ca) complexes with carbon nanotube (CNT) has been studied by using different DFT functional. The complexes have sufficient thermal stability. Significant amount of charge transfer from metal to CNT results in stronger ground state polarization. The second hyperpolarizability obtained at different DFT functional (BHHLYP, CAM-B3LYP, B2PLYP, [Formula: see text]B97XD) showed a consistent trend. The magnitude of second hyperpolarizability of M@CNT[3,0] complexes enhances rather appreciably when a second metal atom is introduced into other mouth position. The longitudinal component of second hyperpolarizability of M@CNT[3,0]@M complexes increases with increasing size of metal atom. The magnitude of second hyperpolarizability of Ca@CNT[3,0]@Ca complex is comparable with Fe([Formula: see text]-C[Formula: see text]B[Formula: see text]. However, widening/lengthening of CNT markedly reduces the cubic responses. The two state model can qualitatively explain the variation of second hyperpolarizability.

The electronic structure of alkaline earth metal sulfides

1982 ◽  
Vol 23 (1) ◽  
pp. 68-71
Author(s):  
S. S. Mikhailova ◽  
G. V. Vol'f ◽  
I. V. Gribov ◽  
L. D. Finkel'shtein
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Sulfides ◽  
Alkaline Earth Metal

Stability of 2D Alkaline-Earth Metal Silicides, Germanides and Stannides

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940013 ◽  
Author(s):  
A. Yu. Alekseev ◽  
A. G. Chernykh ◽  
A. B. Filonov ◽  
D. B. Migas ◽  
N. V. Skorodumova
Keyword(s):  
Ground State ◽  
Alkaline Earth ◽  
Dynamic Instability ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Metal Chalcogenides ◽  
Metal Silicides ◽  
Phonon Spectra ◽  
Transition Metal Chalcogenides ◽  
T Phase

By means of ab initio calculations, we have estimated stability of 2D Me[Formula: see text] ([Formula: see text], Ca, Sr, Ba and [Formula: see text], Ge, Sn) in the T and Td phases, which are similar to the ones of 2D transition metal chalcogenides, in addition to their phonon spectra. The T phase is found to be more stable for 2D Ca[Formula: see text], Sr[Formula: see text] and Ba[Formula: see text], whereas the Td phase is predicted to be the ground state for 2D Mg[Formula: see text]. We have also discussed that imaginary frequencies in the calculated phonon spectra of 2D Me[Formula: see text], which appeared in the vicinity of the [Formula: see text] point, were not necessarily associated with the dynamic instability.

Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)

2016 ◽  
Vol 18 (18) ◽  
pp. 12505-12520 ◽  
Author(s):  
Paramita Banerjee ◽  
Prasanta K. Nandi
Keyword(s):  
Metal Complexes ◽  
Ground State ◽  
Electronic Structures ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Basis Sets ◽  
Alkaline Earth Metal ◽  
Nlo Properties ◽  
Ground State Structures

The ground state structures and NLO properties of a number of alkaline earth metal complexes end-capped with NA2 groups (A = H, Li, Na) are calculated by employing the CAM-B3LYP, wB97XD and B2PLYP functionals along with MP2 and CCSD(T) for 6-311++G(d,p), 6-311++G(3df,3pd), aug-cc-pVTZ, aug-pc-2 and Hypol basis sets.

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