标题
The ionic versus metallic nature of 2D electrides: a density-functional description
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 40, Pages 27343-27352
出版商
Royal Society of Chemistry (RSC)
发表日期
2017-09-26
DOI
10.1039/c7cp04825d
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model
- (2016) Matthew S. Christian et al. Journal of Chemical Theory and Computation
- Two-Dimensional Y2C Electride: A Promising Anode Material for Na-Ion Batteries
- (2016) Jianhua Hou et al. Journal of Physical Chemistry C
- Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis
- (2016) Yangfan Lu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Experimental Demonstration of an Electride as a 2D Material
- (2016) Daniel L. Druffel et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The explicit examination of the magnetic states of electrides
- (2016) Stephen G. Dale et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density-functional errors in ionization potential with increasing system size
- (2015) Sarah R. Whittleton et al. JOURNAL OF CHEMICAL PHYSICS
- Size-dependent error of the density functional theory ionization potential in vacuum and solution
- (2015) Xochitl A. Sosa Vazquez et al. JOURNAL OF CHEMICAL PHYSICS
- Electron Confinement in Channel Spaces for One-Dimensional Electride
- (2015) Yaoqing Zhang et al. Journal of Physical Chemistry Letters
- Oscillatory motion in layered materials: graphene, boron nitride, and molybdenum disulfide
- (2015) Zhijiang Ye et al. NANOTECHNOLOGY
- Two-Dimensional Transition-Metal Electride Y2C
- (2014) Xiao Zhang et al. CHEMISTRY OF MATERIALS
- Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design
- (2014) Songtao Zhao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Fabrication of two-dimensional nanosheets via water freezing expansion exfoliation
- (2014) Chen Li et al. NANOTECHNOLOGY
- Density-functional description of electrides
- (2014) Stephen G. Dale et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Modeling Noncovalent Radical–Molecule Interactions Using Conventional Density-Functional Theory: Beware Erroneous Charge Transfer
- (2013) Erin R. Johnson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Dicalcium nitride as a two-dimensional electride with an anionic electron layer
- (2013) Kimoon Lee et al. NATURE
- Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
- (2013) Eli Kraisler et al. PHYSICAL REVIEW LETTERS
- Understanding and Reducing Errors in Density Functional Calculations
- (2013) Min-Cheol Kim et al. PHYSICAL REVIEW LETTERS
- Activation and splitting of carbon dioxide on the surface of an inorganic electride material
- (2013) Yoshitake Toda et al. Nature Communications
- Application of 12CaO•7Al2O3 electride as a new electrode for superoxide ion generation and hydroxylation of an arylboronic acid
- (2012) Jiang Li et al. ELECTROCHEMISTRY COMMUNICATIONS
- Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
- (2012) Xiao Zheng et al. JOURNAL OF CHEMICAL PHYSICS
- A benchmark for non-covalent interactions in solids
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- Van der Waals interactions in solids using the exchange-hole dipole moment model
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
- (2012) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
- (2012) Leeor Kronik et al. Journal of Chemical Theory and Computation
- Curvature and Frontier Orbital Energies in Density Functional Theory
- (2012) Tamar Stein et al. Journal of Physical Chemistry Letters
- Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham study
- (2012) David Sulzer et al. MOLECULAR PHYSICS
- Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
- (2012) Victor G. Ruiz et al. PHYSICAL REVIEW LETTERS
- van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
- (2012) T. Björkman et al. PHYSICAL REVIEW LETTERS
- Dependence of dispersion coefficients on atomic environment
- (2011) Erin R. Johnson JOURNAL OF CHEMICAL PHYSICS
- Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case
- (2011) Gjergji Sini et al. Journal of Chemical Theory and Computation
- Van der Waals density functionals applied to solids
- (2011) Jiří Klimeš et al. PHYSICAL REVIEW B
- Solvated Electrons in High-Temperature Melts and Glasses of the Room-Temperature Stable Electride [Ca24Al28O64]4+*4e-
- (2011) S. W. Kim et al. SCIENCE
- Secondary electron emission and glow discharge properties of 12CaO·7Al2O3electride for fluorescent lamp applications
- (2011) Satoru Watanabe et al. SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
- Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C20 bowl, cage, and ring isomers
- (2010) Tim Heaton-Burgess et al. JOURNAL OF CHEMICAL PHYSICS
- Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles
- (2010) Adrienn Ruzsinszky et al. Computational and Theoretical Chemistry
- Electrides: Early Examples of Quantum Confinement
- (2009) James L. Dye ACCOUNTS OF CHEMICAL RESEARCH
- Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
- (2009) John P. Perdew et al. Journal of Chemical Theory and Computation
- Low Threshold Voltage and Carrier Injection Properties of Inverted Organic Light-Emitting Diodes with [Ca24Al28O64]4+(4e−) Cathode and Cu2−xSe Anode
- (2009) Hiroshi Yanagi et al. Journal of Physical Chemistry C
- A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks
- (2008) Erin R. Johnson et al. JOURNAL OF CHEMICAL PHYSICS
- Fractional spins and static correlation error in density functional theory
- (2008) Aron J. Cohen et al. JOURNAL OF CHEMICAL PHYSICS
- Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
- (2008) Benjamin G. Janesko et al. JOURNAL OF CHEMICAL PHYSICS
- Range Separation and Local Hybridization in Density Functional Theory†
- (2008) Thomas M. Henderson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Recent advances in single-asperity nanotribology
- (2008) Izabela Szlufarska et al. JOURNAL OF PHYSICS D-APPLIED PHYSICS
- Simulations of Nanotribology with Realistic Probe Tip Models†
- (2008) Michael Chandross et al. LANGMUIR
- Molecular Doping of Graphene
- (2007) T. O. Wehling et al. NANO LETTERS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now