Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations

2007 ◽  
Vol 75 (8) ◽  
Author(s):  
Min Huang ◽  
Stefano Fabris
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

scholarly journals Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

2019 ◽  
Author(s):  
Qitang Fan ◽  
Daniel Martin-Jimenez ◽  
Daniel Ebeling ◽  
Claudio K. Krug ◽  
Lea Brechmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Scanning Probe ◽  
Two Dimensional ◽  
Reaction Step ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Temperature Scanning

Various two-dimensional (2D) carbon allotropes with non-alternant topologies, such as pentaheptites and phagraphene, have been proposed. Predictions indicate that these metastable carbon polymorphs, which contain odd-numbered rings, possess unusual (opto)electronic properties. However, none of these materials has been achieved experimentally due to synthetic challenges. In this work, by using on-surface synthesis, nanoribbons of the non-alternant graphene allotropes, phagraphene and tetra-penta-hepta(TPH)-graphene have been obtained by dehydrogenative C-C coupling of 2,6-polyazulene chains. These chains were formed in a preceding reaction step via on-surface Ullmann coupling of 2,6-dibromoazulene. Low-temperature scanning probe microscopies with CO-functionalized tip and density functional theory calculations have been used to elucidate their structural properties. <br>

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Interface dipoles of Ir(ppy)3on Cu(111)

Nanoscale ◽  
2019 ◽  
Vol 11 (26) ◽  
pp. 12695-12703 ◽  
Author(s):  
Fabian Queck ◽  
Florian Albrecht ◽  
Pingo Mutombo ◽  
Ondrej Krejci ◽  
Pavel Jelínek ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Scanning Probe Microscopy ◽  
Density Functional ◽  
Transition Metal Complex ◽  
Density Functional Theory Calculations ◽  
Scanning Probe ◽  
Functional Theory ◽  
Adsorption Geometry ◽  
Temperature Scanning

The interplay of adsorption geometry and interface dipoles of the transition-metal complex Ir(ppy)3on Cu(111) was studied using low-temperature scanning probe microscopy and density-functional-theory calculations.

Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

2019 ◽  
Author(s):  
Qitang Fan ◽  
Daniel Martin-Jimenez ◽  
Daniel Ebeling ◽  
Claudio K. Krug ◽  
Lea Brechmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Scanning Probe ◽  
Two Dimensional ◽  
Reaction Step ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Temperature Scanning

Various two-dimensional (2D) carbon allotropes with non-alternant topologies, such as pentaheptites and phagraphene, have been proposed. Predictions indicate that these metastable carbon polymorphs, which contain odd-numbered rings, possess unusual (opto)electronic properties. However, none of these materials has been achieved experimentally due to synthetic challenges. In this work, by using on-surface synthesis, nanoribbons of the non-alternant graphene allotropes, phagraphene and tetra-penta-hepta(TPH)-graphene have been obtained by dehydrogenative C-C coupling of 2,6-polyazulene chains. These chains were formed in a preceding reaction step via on-surface Ullmann coupling of 2,6-dibromoazulene. Low-temperature scanning probe microscopies with CO-functionalized tip and density functional theory calculations have been used to elucidate their structural properties. <br>

Role of Zr in strengthening MoSi2 from density functional theory calculations

2018 ◽  
Vol 145 ◽  
pp. 470-476 ◽  
Author(s):  
Hui Zheng ◽  
Richard Tran ◽  
Xiang-Guo Li ◽  
Balachandran Radhakrishnan ◽  
Shyue Ping Ong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory
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