Theoretical study of the desorption of neutral and ionic alkali metal atoms from the excited Li + (H 2 O) n = 1‐4 and Na + (H 2 O) n = 1‐4 cluster models: Electronic excitation charge transfer

2019 ◽  
Vol 120 (4) ◽  
Author(s):  
Hossein Farrokhpour ◽  
Samaneh Khoshkhou
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Electronic Excitation ◽  
Theoretical Study ◽  
Cluster Models ◽  
Metal Atoms

Second hyperpolarizability of multimetallocenes [Cp–Mn–Cp] of Be, Mg and Ca

2015 ◽  
Vol 14 (01) ◽  
pp. 1550002 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Small Variation ◽  
Cooperative Effect ◽  
Second Hyperpolarizability ◽  
Nlo Property ◽  
Metal Atoms ◽  
Bonding Interaction ◽  
Charge Transfer Transitions ◽  
The Difference

Multimetallocene complexes ( Cp – M n– Cp ) of Be , Mg and Ca have been considered for the theoretical study of static second hyperpolarizability using a number of DFT functionals. Owing to the cooperative effect in bonding, beryllium forms multiberyllocene complexes ( Cp – Be n– Cp ) which have sufficient thermal stability with respect to dissociation into neutral fragments up to n = 10. On the other hand, multimetallocene complexes of Mg and Ca are found to be stable for n ≤ 5 which may be due to the weaker covalent bonding interaction between the larger metal atoms. The rather small variation of linear and cubic polarizabilities of Cp – Be n– Cp complexes beyond n = 5 arises from the rather weaker charge transfer transitions. The difference in NLO property among the investigated metal complexes arises from the extent of charge transfer from the terminal metal atoms and the distance between them. The charge transfer at longer distances in the ground state of Mg and Ca complexes leads to more intense electronic transition — the spectroscopic parameters of which strongly favors the enhancement of second hyperpolarizability.

Properties of Alkali Metal Atoms Deposited on a MgO Surface: A Systematic Experimental and Theoretical Study

2008 ◽  
Vol 14 (14) ◽  
pp. 4404-4414 ◽  
Author(s):  
Emanuele Finazzi ◽  
Cristiana Di Valentin ◽  
Gianfranco Pacchioni ◽  
Mario Chiesa ◽  
Elio Giamello ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Theoretical Study ◽  
Metal Atoms ◽  
Mgo Surface

Room temperature deintercalation of alkali metal atoms from epitaxial graphene by formation of charge-transfer complexes

2016 ◽  
Vol 109 (8) ◽  
pp. 081603 ◽  
Author(s):  
H.-C. Shin ◽  
S. J. Ahn ◽  
H. W. Kim ◽  
Y. Moon ◽  
K. B. Rai ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Room Temperature ◽  
Epitaxial Graphene ◽  
Charge Transfer Complexes ◽  
Metal Atoms

Theoretical study of the interaction of alkali-metal atoms with CO2

1998 ◽  
Vol 295 (5-6) ◽  
pp. 409-415 ◽  
Author(s):  
Franca Mele ◽  
Nino Russo ◽  
Francesc Illas
Keyword(s):  
Alkali Metal ◽  
Theoretical Study ◽  
Metal Atoms

scholarly journals Гетероструктура 2D SiC/Si: электронные состояния и адсорбционная способность

2020 ◽  
Vol 54 (7) ◽  
pp. 663
Author(s):  
С.Ю. Давыдов ◽  
А.В. Зубов
Keyword(s):  
Silicon Carbide ◽  
Charge Transfer ◽  
Alkali Metal ◽  
Adsorption Energy ◽  
Silicon Substrate ◽  
Silicon Surface ◽  
Single Layer ◽  
Halogen Atoms ◽  
Metal Atoms

Abstract A model of a heterostructure consisting of a silicon-carbide single layer formed on a massive silicon substrate is proposed. The problem of the adsorption of alkali metal atoms and halogen atoms on the carbon and silicon surface atoms of a 2D SiC/Si heterostructure is considered. Analytical estimates for charge transfer and the adsorption energy are reported.

Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models

2003 ◽  
Vol 68 (10) ◽  
pp. 1848-1860 ◽  
Author(s):  
Jan Kučera ◽  
Petr Nachtigall
Keyword(s):  
Alkali Metal ◽  
Theoretical Study ◽  
Interatomic Potential ◽  
Alkali Metal Cation ◽  
Cluster Models ◽  
Zeolite Framework ◽  
Stretching Vibration ◽  
Periodic Models ◽  
Experimental Shift ◽  
Good Agreement

The interaction of pyrrole with the alkali metal exchanged zeolites was investigated using cluster models of various sizes and with a hybrid quantum mechanics/interatomic potential function model (QM-pot). The interaction of pyrrole with the M+/zeolite is dominantly driven by the interaction of pyrrole π-system with the alkali metal cation. Further stabilization is due to the formation of the hydrogen bonds between NH and framework oxygen atoms. A good agreement between calculated and experimental shift of the N-H stretching vibration upon the adsorption of pyrrole in M+/zeolite was found with the periodic QM-pot model. The performance of the cluster models for the description of pyrrole interaction with M+/zeolite is discussed. Reliable results can be obtained only when large cluster models are used for description of the zeolite framework.

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