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Progress in Materials Science, ISSN 0079-6425, 2012, Volume 57, Issue 3, pp. 437 - 486
Journal Article
03/2016, 1st ed. 2016, Springer Series in Materials Science, ISBN 9783319283425, Volume 235, 283
This book reviews the current state-of-the art of single layer silicene up to thicker silicon nanosheets, and their structure, properties and potential... 
Nanotechnology | Optical and Electronic Materials | Materials Science | Surface and Interface Science, Thin Films | Semiconductors | Nanoscale Science and Technology | Nanosilicon
eBook
2016, 1st ed. 2016., Springer Series in Materials Science, ISBN 9783319283425, Volume 235
This book reviews the current state-of-the art of single layer silicene up to thicker silicon nanosheets, and their structure, properties and potential... 
Nanoscience | Thin films | Electronic materials | Interfaces (Physical sciences) | Semiconductors | Materials science | Optical materials | Nanostructures | Surfaces (Physics) | Nanoscale science | Nanotechnology
Web Resource
Molecular Simulation, ISSN 0892-7022, 05/2016, Volume 42, Issue 6-7, pp. 448 - 457
Journal Article
Materials Chemistry and Physics, ISSN 0254-0584, 02/2010, Volume 119, Issue 3, pp. 505 - 514
Density functional theory calculations were used to model the structure and properties of ZnO (1 0 over(1, ̄) 0) and (2 over(1, ̄) over(1, ̄) 0) surfaces. Our... 
Adsorption | Density functional theory | Gas sensor | ZnO | Single crystal surface
Journal Article
Materials Chemistry and Physics, ISSN 0254-0584, 06/2017, Volume 193, pp. 274 - 284
The adsorption of formaldehyde (HCHO) gas on different one-dimensional ZnO nanostructures is examined using density functional theory calculations. The effects... 
Density functional theory | Zinc oxide | Gas sensor | Nanostructure | Formaldehyde | MECHANISM | PERFORMANCE | PROPERTY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSHEETS | TOTAL-ENERGY CALCULATIONS | SENSORS | ADSORPTION | ZNO NANOSTRUCTURE | NANOTUBES | WAVE BASIS-SET | Adsorption | Specific gravity | Analysis | Force and energy | Density functionals | Models | Sensors
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 12/2013, Volume 117, Issue 49, pp. 26106 - 26118
Detection of pollutant gases, such as H2S, is of high importance for health reasons. We examine the effect of ZnO nanostructure morphology on the sensing... 
MOLECULAR-DYNAMICS | CHEMISORPTION | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | ZNO(10OVER-BAR0) SURFACE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | NANORODS | HYDROGEN-SULFIDE | DENSITY | NANOTUBES | WAVE BASIS-SET
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2014, Volume 16, Issue 4, pp. 22139 - 22144
The calculation of the accurate surface energies for (0001) surfaces of wurtzite ZnO is difficult because it is impossible to decouple the two inequivalent... 
Partial pressure | Wurtzite | Accessibility | Surface chemistry | Zinc oxide | Instability | Surface energy | Zinc
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2014, Volume 16, Issue 40, pp. 22139 - 22144
The calculation of the accurate surface energies for (0001) surfaces of wurtzite ZnO is difficult because it is impossible to decouple the two inequivatent... 
CHEMISTRY, PHYSICAL | STABILITY | ZINC-OXIDE | GROWTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | WURTZITE
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2015, Volume 5, Issue 1, p. 17570
We demonstrate, using first-principles molecular-dynamics simulations, that oxidation of silicene can easily take place either at low or high oxygen doses,... 
Temperature effects | Oxygen | Oxidation
Journal Article
Journal Article
Nature Communications, ISSN 2041-1723, 02/2016, Volume 7, Issue 1, p. 10657
Silicene, a two-dimensional honeycomb network of silicon atoms like graphene, holds great potential as a key material in the next generation of electronics;... 
CASI2 | ROOM-TEMPERATURE | PHASE | SILICON NANOSHEETS | MULTIDISCIPLINARY SCIENCES | OPTICAL-PROPERTIES | GRAPHENE | CRYSTALS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2019, Volume 21, Issue 13, pp. 7165 - 7173
Silicene, the silicon analog of graphene, is an atomically thin two-dimensional material with promising applications in gas sensing, storage and as components... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 05/2019, Volume 21, Issue 19, pp. 10028 - 10037
The electrode cyclability of high energy density Li-metal batteries can be significantly improved with the use of ionic liquid (IL) based electrolytes, which... 
MOLECULAR-DYNAMICS | BEHAVIOR | LITHIUM METAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | ANODE | SALTS | ELECTRON LOCALIZATION | ETHYLENE CARBONATE
Journal Article
Journal of Chemical Education, ISSN 0021-9584, 01/2018, Volume 95, Issue 1, pp. 88 - 96
Journal Article
Computational Materials Science, ISSN 0927-0256, 05/2017, Volume 132, pp. 104 - 115
Nitrogen dioxide (NO ) is a toxic gas that contributes to photochemical pollution and can cause adverse effects to human and environmental health. Monitoring... 
Density functional theory | Zinc oxide | Nanostructure | Gas sensor | Surface | NO2 | PSEUDOPOTENTIALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | TOTAL-ENERGY CALCULATIONS | ADSORPTION | SENSORS | H-2 | Thin films | Molecular dynamics | Density functionals | Dielectric films | Nitrogen | Nitrogen dioxide | Adsorption | Environmental health | Air pollution | Sensors
Journal Article
Science and Technology of Advanced Materials, ISSN 1468-6996, 12/2018, Volume 19, Issue 1, pp. 76 - 100
Journal Article
Materials Chemistry & Physics, ISSN 0254-0584, 02/2010, Volume 119, Issue 3, p. 505
Density functional theory calculations were used to model the structure and properties of ZnO (1010) and (2110) surfaces. Our calculations of the clean (1010)... 
Adsorption | Analysis | Zinc oxide | Chemical properties
Journal Article