scholarly journals Van der Waals density functional theory study for bulk solids with BCC, FCC, and diamond structures

2015 ◽  
Vol 15 (8) ◽  
pp. 885-891 ◽  
Author(s):  
Jinwoo Park ◽  
Byung Deok Yu ◽  
Suklyun Hong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Bulk Solids

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.

Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

2015 ◽  
Vol 324 ◽  
pp. 61-67 ◽  
Author(s):  
Huijuan Zhang ◽  
Wanglai Cen ◽  
Jie Liu ◽  
Jiaxiu Guo ◽  
Huaqiang Yin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Study ◽  
Graphene Oxides ◽  
Functional Theory
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