Theoretical study of the electronic structure and electrical properties of Al-doped niobium clusters

被引：13

作者：

Pansini, F. N. N. ^{[1
]}

de Campos, M. ^{[2
]}

Neto, A. C. ^{[1
]}

Sergio, C. S. ^{[2
]}

机构：

[1] Univ Fed Espirito Santo, Dept Fis, BR-29075910 Vitoria, ES, Brazil

[2] Univ Fed Roraima, Dept Fis, BR-69310000 Boa Vista, Parana, Brazil

来源：

CHEMICAL PHYSICS | 2020年 / 535卷

关键词：

DFT; Maximum hardness principle; Minimum polarizability principle; Doped clusters; Niobium clusters; NONLINEAR-OPTICAL-PROPERTIES; GAUSSIAN-BASIS SET; XE APPLICATION; ATOMS RB; POLARIZABILITIES; HARDNESS; THERMOCHEMISTRY; NANOCLUSTERS; POTENTIALS; REACTIVITY;

D O I：

10.1016/j.chemphys.2020.110778

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A methodology previously suggested for niobium clusters is here applied to the prediction of the ground spin-state of the niobium clusters doped with aluminum atoms. By using all-electron density functional theory with Douglas-Kroll-Hess correction, the spin-state, geometry, hardness, binding energy, ionization potential, electron affinity, and mean static dipole polarizability of the NbxAly clusters are examined. The ground spin-states obtained from the energy minimization were confronted with the results provided by the maximum hardness principle (MHP) and by the minimum polarizability principle (MPP). In general, the MHP and MPP have yielded the expected results, i.e., in agreement with the ones obtained from the minimum energy. Additionally, were compared the theoretical results for polarizability, ionization potential, and reactivity with the available experimental values.

引用

页数：7

共 60 条

[1] [Anonymous], NATO ADV STUDY I SER
[2] [Anonymous], J PHYS CHEM C
[3] Some Considerations About Gaussian Basis Sets for Electric Property Calculations
Arruda, Priscilla M.
Neto, A. Canal
Jorge, F. E.
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (06) : 1189 - 1199
[4] Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties
Barros, C. L.
de Oliveira, P. J. P.
Jorge, F. E.
Canal Neto, A.
Campos, M.
[J]. MOLECULAR PHYSICS, 2010, 108 (15) : 1965 - 1972
[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[6] THE JAHN-TELLER EFFECT IN DIPOLE (MULTIPOLE) MOMENTS AND POLARIZABILITIES OF MOLECULES
BERSUKER, IB
OGURTSOV, IY
[J]. ADVANCES IN QUANTUM CHEMISTRY, 1986, 18 : 1 - 84
[7] How often is the minimum polarizability principle violated?
Blair, Shamus A.
Thakkar, Ajit J.
[J]. CHEMICAL PHYSICS LETTERS, 2013, 556 : 346 - 349
[8] Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms
Canal Neto, A
Muniz, EP
Centoducatte, R
Jorge, FE
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 718 (1-3): : 219 - 224
[9] Augmented Gaussian basis set of double zeta valence quality for the atoms Rb and Y-Xe: Application in DFT calculations of molecular electric properties
de Oliveira, P. J. P.
Barros, C. L.
Jorge, F. E.
Canal Neto, A.
Campos, M.
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 948 (1-3): : 43 - 46
[10] Basis Set Convergence on Static Electric Dipole Polarizability Calculations of Alkali-Metal Clusters
de Souza, Fabio A. L.
Jorge, Francisco E.
[J]. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2013, 24 (08) : 1357 - 1365

← 1 2 3 4 5 6 →