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Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 2005, Volume 71, Issue 9
Elastic properties of crystal surfaces are useful in understanding mechanical properties of nanostructures. This paper presents a fully nonlinear treatment of... 
EMBEDDED-ATOM METHOD | ELEMENTS | PHYSICS, CONDENSED MATTER | INTERFACE | 1ST-PRINCIPLES CALCULATIONS | RECONSTRUCTION | STRESS | TRANSITION-METALS | MULTILAYERS
Journal Article
Journal of power sources, ISSN 0378-7753, 2010, Volume 195, Issue 19, pp. 6825 - 6830
Knowledge of the elastic properties of Li–Si alloys as a function of Li concentration is crucial in the development of reliable deformation and fracture... 
Lithium | Density functional theory | Elastic constants | Silicon | Amorphous alloys | Battery | THIN-FILMS | ELECTROCHEMISTRY | INTERCALATION-INDUCED STRESS | ENERGY & FUELS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | 1ST PRINCIPLES | STRUCTURAL-CHANGES | GENERATION | LITHIUM-ION BATTERIES | WAVE BASIS-SET | ELECTRONIC-STRUCTURE
Journal Article
Physical review. A, Atomic, molecular, and optical physics, ISSN 1094-1622, 2013, Volume 88, Issue 3
Recent experiments on fermions in synthetic gauge fields result in systems with a spin-orbit coupling along one spatial axis, a detuning field, and a Zeeman... 
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICS
Journal Article
Journal of power sources, ISSN 0378-7753, 2014, Volume 268, pp. 279 - 286
Identifying suitable layered materials as electrodes with desirable electrochemical properties remains a key challenge for rechargeable Na-ion batteries... 
Density functional theory | Transition metal dichalcogenides | Anodes | Molybdenum disulphide | Sodium-ion batteries | ELECTROCHEMISTRY | VOLTAGE | MECHANISM | ENERGY & FUELS | MOLYBDENUM-DISULFIDE | STABILITY | BEHAVIOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | COMPOUND | CHEMISTRY, PHYSICAL | DENSITY | LITHIUM INTERCALATION | PHASE-TRANSITION | NEGATIVE ELECTRODE
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2010, Volume 330, Issue 6006, pp. 946 - 948
Graphene in its pristine form is one of the strongest materials tested, but defects influence its strength. Using atomistic calculations, we find that, counter... 
Grain boundaries | Thermal stress | Graphene | Mechanical stress | REPORTS | Materials | Mechanical properties | Lead | Carbon | Armchairs | Triaxial stress | DEFECTS | SCANNING-TUNNELING-MICROSCOPY | GRAPHITE | STM | MULTIDISCIPLINARY SCIENCES | CARBON NANOTUBES | Research | Properties | Strength of materials | Atoms & subatomic particles | Crystal defects | Mathematical models | Boundaries | Strength | Failure | Physics - Materials Science
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 2011, Volume 84, Issue 1
Journal Article
Carbon (New York), ISSN 0008-6223, 2014, Volume 80, Issue 1, pp. 305 - 310
We performed first-principle calculations based on density functional theory (DFT) to investigate adsorption of lithium (Li) on graphene with divacancy and... 
STORAGE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | DIFFUSION | STRENGTH | METAL | LITHIUM | ADSORPTION | Density functionals | Adsorption | Graphene | Graphite | Specific gravity | Batteries | Mechanical engineering | Divacancies | Storage capacity | Lithium | Carbon | Density | Defects
Journal Article
Nano Letters, ISSN 1530-6984, 06/2018, Volume 18, Issue 6, pp. 3943 - 3949
Significant efforts have been made in improving the hydrogen evolution reaction (HER) catalytic activity in transition metal dichalcogenides (TMDs), which are... 
Janus TMDs | strain free | HER | catalyst | vacancy | EDGE SITES | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | CHALLENGES | MOS2 NANOSHEETS | MOLYBDENUM SULFIDES | EFFICIENT
Journal Article
Nature communications, ISSN 2041-1723, 2014, Volume 5, Issue 1, p. 3710
Lithium metal is known to possess a very high theoretical capacity of 3,842mAhg(-1) in lithium batteries. However, the use of metallic lithium leads to... 
ION BATTERIES | ELECTROCHEMICAL PROPERTIES | RECHARGEABLE BATTERIES | CARBON | LIFEPO4/C COMPOSITE | MULTIDISCIPLINARY SCIENCES | CATHODE MATERIALS | MECHANISMS | LICOO2 CATHODE | ENERGY DENSITY | CAPACITY RETENTION
Journal Article
Physical review. A, Atomic, molecular, and optical physics, ISSN 1094-1622, 2014, Volume 89, Issue 4
We study the Feshbach resonance of spin-1/2 particles in a uniform synthetic non-Abelian gauge field that produces spin-orbit coupling and constant spin... 
NEUTRAL ATOMS | ULTRACOLD GASES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHYSICS | OPTICS | LATTICE | COLLISIONS | Physics - Quantum Gases
Journal Article
MRS bulletin, ISSN 0883-7694, 09/2012, Volume 37, Issue 9, pp. 847 - 854
Self-folding of thin films is a more deterministic form of self-assembly wherein structures curve or fold up either spontaneously on release from the substrate... 
Technical Features | nanoscale | lithography (deposition) | microelectromechanical (MEMS) | Biomimetic (assembly) | microelectronics | MICROSTRUCTURES | CELLS | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | SILICON | TENSION | NANOTUBES | NANOSTRUCTURES | FABRICATION | DEFORMATION | ROLLED POLYMER | STRESSES
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2013, Volume 117, Issue 30, pp. 15842 - 15848
We have carried out first-principles density functional calculations on the mechanical response of two-dimensional (2D) monolayer group VI transition metal... 
ELECTRONIC-PROPERTIES | PHOTOLUMINESCENCE | ELASTIC PROPERTIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | GRAPHENE | CHEMISTRY, PHYSICAL | SINGLE-LAYER MOS2 | NANOSHEETS | NANOSCIENCE & NANOTECHNOLOGY | VALLEY POLARIZATION | Physics - Materials Science
Journal Article
Nanoscale, ISSN 2040-3364, 06/2016, Volume 8, Issue 22, pp. 11385 - 11391
We report on the synthesis of the first two-dimensional transition metal nitride, Ti4N3-based MXene. In contrast to the previously reported MXene synthesis... 
EXFOLIATION | ELECTRONIC-PROPERTIES | PHASES | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSHEETS | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | MONOLAYERS | FLUORIDE | TI3SIC2 | CARBIDE | TI4ALN3 | TOPOTACTIC TRANSFORMATION
Journal Article
Nanoscale, ISSN 2040-3364, 06/2016, Volume 8, Issue 22, pp. 11385 - 11391
We report on the synthesis of the first two-dimensional transition metal nitride, Ti4N3-based MXene. In contrast to the previously reported MXene synthesis... 
Journal Article