Magic number silicon dioxide-based clusters: Laser ablation-mass spectrometric and density functional theory studies

2005 ◽  
Vol 26 (6) ◽  
pp. 584-598 ◽  
Author(s):  
Qingyu Kong ◽  
Li Zhao ◽  
Wenning Wang ◽  
Chen Wang ◽  
Can Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Laser Ablation ◽  
Silicon Dioxide ◽  
Density Functional ◽  
Magic Number ◽  
Mass Spectrometric ◽  
Functional Theory

Structures and stabilities of (OsnN)0,±(n = 7 − 11) clusters

2015 ◽  
Vol 29 (23) ◽  
pp. 1550163
Author(s):  
W. L. Guo ◽  
L. L. Zhang ◽  
M. Luo ◽  
X. R. Zhang
Keyword(s):  
Density Functional Theory ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Ground State ◽  
Density Functional ◽  
Magic Number ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Ground State Structures

Structures and stabilities of [Formula: see text] clusters have been systematically studied via using density functional theory (DFT) with generalized gradient approximation (GGA). The calculations show that the stable configurations of [Formula: see text] are such structures with one N atom bonded to the external of the basic constructions consisting of Os atoms. Meanwhile, [Formula: see text] clusters [Formula: see text] represent “magic number” effect, and 8 is the magic number. Additionally, the ground-state structures of [Formula: see text] clusters have the best stability, while that of [Formula: see text] cluster possesses the worst stability. The result of the study on the ionization potential (IP) and the electron affinity (EA) shows that there are not topological differences among the configurations of [Formula: see text][Formula: see text] clusters.

scholarly journals Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

Inorganics ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 52
Author(s):  
He ◽  
Zhang ◽  
McGrady
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Bond Orders ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V–N clusters, [V4N4]+ and [V6N6]+, that have been identified in recent mass spectrometric experiments. Our calculations indicate that both clusters are based on cubane-like fragments of the rock-salt lattice. In the smaller [V4N4]+ cluster, the V–V bonding is delocalized over the tetrahedron, with net bond orders of 1/3 per V–V bond. In [V6N6]+, in contrast, the V–V bonding is strongly localized in the central V2N2 unit, which has a short V=V double bond. CASSCF calculations reveal that both localized and delocalized V–V bonds are highly multi-configurational.

Mass spectrometric stereoisomeric differentiation between α- and β-ascorbic acid 2-O -glucosides. Experimental and density functional theory study

2011 ◽  
Vol 25 (6) ◽  
pp. 806-814 ◽  
Author(s):  
Basem Kanawati ◽  
Veronica von Saint Paul ◽  
Constanze Herrmann ◽  
Anton R. Schäffner ◽  
Philippe Schmitt-Kopplin
Keyword(s):  
Density Functional Theory ◽  
Ascorbic Acid ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Density Functional Theory Study ◽  
Functional Theory
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