Stone-Wales defects in silicene: Formation, stability, and reactivity of defect sites
نویسندگان
چکیده
منابع مشابه
Hydrogen Peroxide Adsorption on Graphene with Stone-Wales Defect
To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...
متن کاملElectronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects.
Gradient-corrected density functional theory (DFT) computations were performed to investigate the geometry, electronic property, formation energy, and reactivity of Stone-Wales (SW) defects in zigzag-edge and armchair-edge boron nitride nanoribbons (BNNRs). The formation energies of SW defects increase with an increase in the widths of BNNRs and are orientation-dependent. SW defects considerabl...
متن کاملTopological description of the Stone-Wales defect formation energy in carbon nanotubes and graphene
We develop a topological continuum framework to compute the formation energies of Stone-Wales defects in graphene and carbon nanotubes. Our approach makes no a priori assumptions about the analytical form of the dislocation strain fields while explicitly accounting for boundary conditions and defect-defect interactions. The continuum formalism reproduces trends observed in the atomistic simulat...
متن کاملSpectroscopic characterization of Stone-Wales defects in nanotubes
Yoshiyuki Miyamoto, Angel Rubio, Savas Berber, Mina Yoon, and David Tománek Fundamental and Environmental Research Laboratories, NEC Corporation, 34 Miyukigaoka Tsukuba 305-8501, Japan Dpto. Fı́sica de Materiales, Facultad de Quı́micas, Universidad del Paı́s Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC), 20018 San Sebastián, Spain Department of Physics and Astro...
متن کاملsimulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
ذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2013
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.88.045434