Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation

2019 ◽  
Vol 21 (41) ◽  
pp. 23076-23084 ◽  
Author(s):  
Augusto C. H. Da Silva ◽  
Naidel A. M. S. Caturello ◽  
Rafael Besse ◽  
Matheus P. Lima ◽  
Juarez L. F. Da Silva
Keyword(s):  
Ab Initio ◽  
Relative Stability ◽  
Magic Number ◽  
Design Principles ◽  
Chemical Compositions ◽  
Stability Function ◽  
Size And Shape ◽  
Shape Effects ◽  
Edge Size

The magic nanoflakes, obtained by the evaluation of the relative stability function, are n = 9 and 14 for all chemical compositions, whereas n = 12 is a magic number for WS2 and WSe2.

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Vortex configurations in mesoscopic superconducting triangles: Finite-size and shape effects

2008 ◽  
Vol 83 (1) ◽  
pp. 17008 ◽  
Author(s):  
H. J. Zhao ◽  
V. R. Misko ◽  
F. M. Peeters ◽  
S. Dubonos ◽  
V. Oboznov ◽  
...  
Keyword(s):  
Finite Size ◽  
Size And Shape ◽  
Shape Effects

Size and shape effects on complexes of fullerenes with carbon nanorings: C50 and C76 as [10]CPP and [6]CPPA guests

2018 ◽  
Vol 30 (3) ◽  
pp. 647-656 ◽  
Author(s):  
Iván González-Veloso ◽  
Jesús Rodríguez-Otero ◽  
Enrique M. Cabaleiro-Lago
Keyword(s):  
Size And Shape ◽  
Shape Effects ◽  
Carbon Nanorings
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