van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
出版年份 2015 全文链接
标题
van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 91, Issue 19, Pages -
出版商
American Physical Society (APS)
发表日期
2015-05-07
DOI
10.1103/physrevb.91.195405
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。- Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces
- (2014) Wei Liu et al. ACCOUNTS OF CHEMICAL RESEARCH
- First-principles study for stability and binding mechanism of graphene/Ni(111) interface: Role of vdW interaction
- (2014) Wei-Bing Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene
- (2014) Pier Luigi Silvestrelli et al. JOURNAL OF CHEMICAL PHYSICS
- Atomic Scale Identification of Coexisting Graphene Structures on Ni(111)
- (2014) Federico Bianchini et al. Journal of Physical Chemistry Letters
- Graphene/Ni(111) surface structure probed by low-energy electron diffraction, photoelectron diffraction, and first-principles calculations
- (2014) D. E. Parreiras et al. PHYSICAL REVIEW B
- van der Waals density functional made accurate
- (2014) Ikutaro Hamada PHYSICAL REVIEW B
- Spin-Dependent Electron Scattering at Graphene Edges on Ni(111)
- (2014) A. Garcia-Lekue et al. PHYSICAL REVIEW LETTERS
- Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory
- (2014) Thomas Olsen et al. PHYSICAL REVIEW LETTERS
- Spin polarization study of graphene on the Ni(111) surface by density functional theory calculations with a semiempirical long-range dispersion correction
- (2013) X. Sun et al. JOURNAL OF APPLIED PHYSICS
- Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions
- (2013) Pier Luigi Silvestrelli JOURNAL OF CHEMICAL PHYSICS
- Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface
- (2013) Kenji Toyoda et al. Journal of Physical Chemistry C
- Electronic-structure modification of graphene on Ni(111) surface by the intercalation of a noble metal
- (2013) Masayuki Hasegawa et al. PHYSICAL REVIEW B
- Inclusion of screening effects in the van der Waals corrected DFT simulation of adsorption processes on metal surfaces
- (2013) Pier Luigi Silvestrelli et al. PHYSICAL REVIEW B
- Equilibrium shape of graphene domains on Ni(111)
- (2013) Meifang Li et al. PHYSICAL REVIEW B
- Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding
- (2013) Thomas Olsen et al. PHYSICAL REVIEW B
- Nonlocal van der Waals density functional made simple and efficient
- (2013) Riccardo Sabatini et al. PHYSICAL REVIEW B
- Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
- (2013) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations
- (2012) Francesca Costanzo et al. Journal of Chemical Theory and Computation
- Random-phase approximation and its applications in computational chemistry and materials science
- (2012) Xinguo Ren et al. JOURNAL OF MATERIALS SCIENCE
- van der Waals-Corrected Ab Initio Study of Water Ice–Graphite Interaction
- (2012) Alberto Ambrosetti et al. Journal of Physical Chemistry C
- Bonding Mechanisms of Graphene on Metal Surfaces
- (2012) Sergey M. Kozlov et al. Journal of Physical Chemistry C
- Graphene on metallic surfaces: problems and perspectives
- (2012) Elena Voloshina et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Influence of the surface dipole layer and Pauli repulsion on band energies and doping in graphene adsorbed on metal surfaces
- (2012) Julian Gebhardt et al. PHYSICAL REVIEW B
- Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory
- (2012) Pier Luigi Silvestrelli et al. PHYSICAL REVIEW B
- Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study
- (2012) Mie Andersen et al. PHYSICAL REVIEW B
- van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach
- (2012) A. Ambrosetti et al. PHYSICAL REVIEW B
- Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
- (2012) Xiao Li et al. PHYSICAL REVIEW B
- Adsorption of water on graphene: A van der Waals density functional study
- (2012) Ikutaro Hamada PHYSICAL REVIEW B
- Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
- (2012) Wei Liu et al. PHYSICAL REVIEW B
- 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
- The surface science of graphene: Metal interfaces, CVD synthesis, nanoribbons, chemical modifications, and defects
- (2012) Matthias Batzill SURFACE SCIENCE REPORTS
- First-principles calculations of Xe-adsorbed Pd(111) and Cu(111) surfaces with an empirical correction of van der Waals interactions
- (2011) X. Sun et al. JOURNAL OF APPLIED PHYSICS
- C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction
- (2011) E. Abad et al. JOURNAL OF CHEMICAL PHYSICS
- Graphene Spin-Valve Device Grown Epitaxially on the Ni(111) Substrate: A First Principles Study
- (2011) Yeonchoo Cho et al. Journal of Physical Chemistry C
- Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory
- (2011) A. Ambrosetti et al. Journal of Physical Chemistry C
- Graphene on Ni(111): Coexistence of Different Surface Structures
- (2011) Wei Zhao et al. Journal of Physical Chemistry Letters
- Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
- (2011) Alexandre Tkatchenko et al. MRS BULLETIN
- Graphene on Ni(111): Strong interaction and weak adsorption
- (2011) F. Mittendorfer et al. PHYSICAL REVIEW B
- Why Sliding Friction of Ne and Kr Monolayers Is So Different on the Pb(111) Surface
- (2011) Y. N. Zhang et al. PHYSICAL REVIEW LETTERS
- In-situ observation of graphene growth on Ni(111)
- (2011) Genki Odahara et al. SURFACE SCIENCE
- Observation of excited states of graphene on Ni(111) by secondary electron spectroscopy
- (2010) P. Riccardi et al. APPLIED PHYSICS LETTERS
- Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
- (2010) Kevin E. Riley et al. CHEMICAL REVIEWS
- X-ray absorption and magnetic circular dichroism of graphene/Ni(111)
- (2010) Yu. S. Dedkov et al. JOURNAL OF APPLIED PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Graphene on Metallic Substrates: Suppression of the Kohn Anomalies in the Phonon Dispersion
- (2010) Adrien Allard et al. NANO LETTERS
- Electronic and magnetic properties of the graphene–ferromagnet interface
- (2010) Yu S Dedkov et al. NEW JOURNAL OF PHYSICS
- Graphene on metals: A van der Waals density functional study
- (2010) M. Vanin et al. PHYSICAL REVIEW B
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Comparative van der Waals density-functional study of graphene on metal surfaces
- (2010) Ikutaro Hamada et al. PHYSICAL REVIEW B
- Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
- (2009) Pier Luigi Silvestrelli CHEMICAL PHYSICS LETTERS
- Van der Waals interactions at surfaces by density functional theory using Wannier functions
- (2009) Pier Luigi Silvestrelli et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)
- (2009) José L. C. Fajín et al. JOURNAL OF CHEMICAL PHYSICS
- van der Waals Interactions in Density Functional Theory Using Wannier Functions
- (2009) Pier Luigi Silvestrelli JOURNAL OF PHYSICAL CHEMISTRY A
- van der Waals Effects in Interfacial Water on the Cl- and H-Terminated Si(111) Surfaces
- (2009) Pier Luigi Silvestrelli et al. Journal of Physical Chemistry C
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Dynamics of graphene growth on a metal surface: a time-dependent photoemission study
- (2009) Alexander Grüneis et al. NEW JOURNAL OF PHYSICS
- Graphene on Pt(111): Growth and substrate interaction
- (2009) Peter Sutter et al. PHYSICAL REVIEW B
- Accurate Bulk Properties from Approximate Many-Body Techniques
- (2009) Judith Harl et al. PHYSICAL REVIEW LETTERS
- Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
- (2009) Guillermo Román-Pérez et al. PHYSICAL REVIEW LETTERS
- Graphene on metal surfaces
- (2009) J. Wintterlin et al. SURFACE SCIENCE
- Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
- (2008) Vincenzo Barone et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene
- (2008) V. M. Karpan et al. PHYSICAL REVIEW B
- Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe onPd(111)(3×3)R30°: All-electron density-functional calculations
- (2008) Juarez L. F. Da Silva et al. PHYSICAL REVIEW B
- Bridge structure for the graphene/Ni(111) system: A first principles study
- (2008) Miguel Fuentes-Cabrera et al. PHYSICAL REVIEW B
- Van der Waals Interactions in DFT Made Easy by Wannier Functions
- (2008) Pier Luigi Silvestrelli PHYSICAL REVIEW LETTERS
- Rashba Effect in the Graphene/Ni(111) System
- (2008) Yu. S. Dedkov et al. PHYSICAL REVIEW LETTERS
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now