scholarly journals General Effect of van der Waals Interactions on the Stability of Alkoxy Intermediates on Metal Surfaces

2017 ◽  
Vol 122 (2) ◽  
pp. 555-560 ◽  
Author(s):  
Yunfei Xu ◽  
Wei Chen ◽  
Efthimios Kaxiras ◽  
Cynthia M. Friend ◽  
Robert J. Madix
Keyword(s):  
Metal Surfaces ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
General Effect ◽  
The Stability

scholarly journals Effect of van der Waals interactions on the stability of SiC polytypes

2016 ◽  
Vol 119 (17) ◽  
pp. 175101 ◽  
Author(s):  
Sakiko Kawanishi ◽  
Teruyasu Mizoguchi
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
The Stability

scholarly journals Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

Nanoscale ◽  
2014 ◽  
Vol 6 (18) ◽  
pp. 10850-10858 ◽  
Author(s):  
Alexander Kaiser ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Marcel Ritter ◽  
Frank Hagelberg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Surface ◽  
Self Assembly ◽  
Metal Surfaces ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anchor Points

A density functional theory study accounting for van der Waals interactions reveals the potential of either using metal surface vacancies as anchor points for the design of 2D patterns of adsorbate molecules or vice versa using adsorbate monolayers to design vacancy patterns.

Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes

2013 ◽  
Vol 69 (2) ◽  
pp. 204-208 ◽  
Author(s):  
Ana Fonrouge ◽  
Florencia Cecchi ◽  
Pablo Alborés ◽  
Ricardo Baggio ◽  
Fabio D. Cukiernik
Keyword(s):  
Homologous Series ◽  
Noncovalent Interactions ◽  
Present Report ◽  
Van Der Waals ◽  
Halogen Bonding ◽  
Van Der Waals Interactions ◽  
Melting Points ◽  
Acta Cryst ◽  
The Stability ◽  
Aliphatic Chains

Crystal structures are presented for two members of the homologous series of 1,2-dibromo-4,5-dialkoxybenzenes,viz.those with decyloxy and hexadecyloxy substituents, namely 1,2-dibromo-4,5-bis(decyloxy)benzene, C26H44Br2O2, (II), and 1,2-dibromo-4,5-bis(hexadecyloxy)benzene, C38H68Br2O2, (III). The relative influences which halogen bonding, π–π stacking and van der Waals interactions have on these structures are analysed and the results compared with those already found for the lightest homologue, 1,2-dibromo-4,5-dimethoxybenzene, (I) [Cukiernik, Zelcer, Garland & Baggio (2008).Acta Cryst.C64, o604–o608]. The results confirm that the prevalent interactions stabilizing the structures of (II) and (III) are van der Waals contacts between the aliphatic chains. In the case of (II), weak halogen C—Br...(Br—C)′ interactions are also present and contribute to the stability of the structure. In the case of (III), van der Waals interactions between the aliphatic chains are almost exclusive, weaker C—Br...π interactions being the only additional interactions detected. The results are in line with commonly accepted models concerning trends in crystal stability along a homologous series (as measured by their melting points), but the earlier report forn= 1, and the present report forn= 10 and 16, are among the few providing single-crystal information validating the hypothesis.

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