Journal ArticleDOI
Graphyne and Graphdiyne: Promising Materials for Nanoelectronics and Energy Storage Applications
K. Srinivasu,Swapan K. Ghosh +1 more
TLDR
In this paper, first-principles calculations were carried out to investigate lithium-dispersed two-dimensional carbon allotropes, viz. graphyne and graphdiyne, for their applications as lithium storage and hydrogen storage materials.Abstract:
Ab initio first-principles calculations were carried out to investigate lithium-dispersed two-dimensional carbon allotropes, viz. graphyne and graphdiyne, for their applications as lithium storage and hydrogen storage materials. The lithiation potentials (vs Li/Li+) and specific capacities in these materials are found to be enhanced considerably as compared to the conventional graphite-based electrode materials. Lithium metal binding to these carbon materials is found to be enhanced considerably and is more than the cohesive energy of lithium. Each lithium atom in these metal-dispersed materials is found to carry nearly one unit positive charge and bind molecular hydrogen with considerably improved adsorption energies. Our calculated hydrogen adsorption enthalpies (−3.5 to −2.8 kcal/mol) are very close to the optimum adsorption enthalpy proposed for ambient temperature hydrogen storage (−3.6 kcal/mol). We have also shown that the band gaps in these planar carbon allotropes can be tuned by varying the numb...read more
Citations
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Journal ArticleDOI
Graphdiyne and graphyne: from theoretical predictions to practical construction
TL;DR: A state-of-the-art research into graphdiynes and graphynes is summarized, with a focus on the latest theoretical and experimental results.
Journal ArticleDOI
Progress in Research into 2D Graphdiyne-Based Materials
TL;DR: GDY has recently revealed the practicality of GDY as catalyst; in rechargeable batteries, solar cells, electronic devices, magnetism, detector, biomedicine, and therapy; and for gas separation as well as water purification.
Journal ArticleDOI
Graphene-related nanomaterials: tuning properties by functionalization
TL;DR: The most recent progress on graphene-related nanomaterials, including doped graphene and derived graphene nanoribbons, graphene oxide, graphane, fluorographene, graphyne, graphdiyne, and porous graphene are discussed, and tuning their stability, electronic and magnetic properties by chemical functionalization is emphasized.
Journal ArticleDOI
A two-dimensional π–d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behaviour
Xing Huang,Peng Sheng,Zeyi Tu,Fengjiao Zhang,Junhua Wang,Hua Geng,Ye Zou,Chong-an Di,Yuanping Yi,Yimeng Sun,Wei Xu,Daoben Zhu +11 more
TL;DR: Four-probe measurements show that the room temperature conductivity of this material can reach up to 1,580 S cm−1, which is the highest value ever reported for coordination polymers, and it displays ambipolar charge transport behaviour and extremely high electron and hole mobilities under field-effect modulation.
Journal ArticleDOI
Graphdiyne: synthesis, properties, and applications
TL;DR: This review aims at providing a comprehensive update on the synthesis of GDY and GDY-based materials, as well as their properties, including structural, electronic, mechanical, and spectral properties, and their applications in nanotechnology.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.