Ionic liquids (ILs) are promising materials for application in a new generation of Li batteries. They can be used as electrolyte or interlayer incorporated into other materials. ILs have the ability to form stable solid electrochemical interface (SEI), which plays an important role protecting Li-based electrode from oxidation and extensive decomposition. Experimentally, it is hardly possible elicit fine details SEI structure. To remedy this situation, we performed comprehensive computational...

Abstract The solid electrolyte interphase (SEI) forms on electrode surfaces from decomposition of the electrolyte. However, there is almost no atomistic detail SEI formation Li metal anode, a major obstacle in understanding highly complex battery electrochemistry sufficiently to design high performance batteries. Herein, realistic model (39 000 atoms) for at interface between anode and ionic liquid using reactive molecular dynamics simulations provided. A ≈10 nm thick composed dense ordered...

On the basis of recently synthesized calix[4]hydroquinone (CHQ) nanotubes which were self-assembled with infinitely long one-dimensional (1-D) short hydrogen bonds (SHB), we have investigated nature 1-D SHB using first-principles calculations for all systems including solvent water. The H-bonds relay (i.e., contiguous H-bonds) effect in CHQs shortens H...O bond distances significantly (by more than 0.2 A) and increases dissociation energy to a large extent approximately 4 kcal/mol) due...

The structures, energetics, and transition states of water clusters (trimer to pentamer, n = 3-5) are investigated as a function electric field by using ab initio calculations. With an increasing strength the field, most stable cyclic structures trimer, tetramer, pentamer open up align their dipole moments along direction field. For lower (below 0.3 V/angstroms) moment each monomer is same with while it retains structure. higher have for cluster direction, structure opens form linear chain...

Theoretical understanding of metal nanowires and molecular devices is described towards the design novel nanodevices. We focus our attention on structures, electronic, spintronic properties low dimensional metallic/molecular nanostructures based mostly recent works. The discussion includes (i) electric field induced orbital control electronic devices, (ii) conductances carbon nanotubes graphene nanoribbons, (iii) structures properties, focusing stability, quantum conductance, magnetic...

The design of cesium-selective ionophores must include the nature cesium-water interactions. authors have carried out extensive ab initio and density functional theory calculations hydrated cesium cations to obtain reasonably accurate energetics, thermodynamic quantities, IR spectra. An search was made find most stable structures. Since water⋯water interactions are important in aqua-Cs+ clusters, investigated vibrational frequency shifts as a function number water molecules characteristics...

Graphene is a promising material for spintronics due to its outstanding spin transport property. Its maximally exposed 2pz orbitals allow tuning of electronic structure toward better functionality in device applications. Because the positions carbon atoms are commensurate with those Ni on substrate, we design graphene spin-valve based epitaxial grown (111) surface. We explored properties non equilibrium Green function theory combined density functional theory. show that has magnetoresistance...

In an effort to examine the intricacies of electronic nanodevices, we present atomistic description transport properties isolated benzene molecule. We have carried out ab initio calculations understand modulation molecular orbitals (MOs) and their energy spectra under external electric field, conducting behavior Our study shows that with increase in applied third lowest unoccupied orbital (LUMO) decreases, while first second LUMO energies are not affected. Above a certain threshold is...

We have systematically analyzed the structure of imogolite and their energetics, to understand physics governing control over nanotube diameter strain energy. In this work, we presented evidence that arrangements inner outer hydroxyl (OH) groups, is hydrogen bond (HB) networks, play an important role in formation nanotubes structural stability. The HB significantly affects Al−O distances generates two different structures. Even though relaxation Si−O driving force for tubular formation, show...

Thermal decomposition of Co(acac)(3) and Cu(acac)(2) in benzylamine leads to the formation [100] directed Cu-doped h-CoO nanorods, which are very stable an aqueous solution. The mechanism nanorods is fully elucidated by using first-principles calculations, demonstrating that Cu-doping not only changes growth direction but also enhances stability significantly. Evaluation electrochemical performance shows high initial Coulombic efficiency ultrahigh capacity with excellent cycling performance,...

We have investigated the issue of two-dimensional (2D) versus three-dimensional (3D) structures for neutral-state Au10 and clarified lowest-energy structure among a few 2D Au10(-) isomers. Though almost all previous works were based on density functional theory (DFT), we here carried out not only extensive DFT calculations but also high levels ab initio Möller-Plesset second order perturbation (MP2), coupled cluster with single double excitations (CCSD) including perturbative triple...

On the basis of first-principles calculations clusters and one dimensional infinitely long subnanowires binary systems, we find that alkali-noble metal alloy wires show better linearity stability than either pure alkali or noble wires. The enhanced alternating charge buildup on atoms by transfer helps line up straight. cesium doped gold showing significant from to can be stabilized as linear circular monoatomic chains.

Short Strong Hydrogen Bonds (SSHBs) play an important role in many fields of physics, chemistry and biology. Since it is known that SSHBs exist biological systems, the hydrogen bonding motifs has been particularly interesting enzyme catalysis, bio-metabolism, protein folding proton transport phenomena. To explore characteristic features neutral, anionic cationic bonds, we have carried out theoretical studies diverse homogeneous heterogeneous bonded dimers including water, peroxides,...

A recent landmark achievement (Jadzinsky et al. Science 2007, 318, 430) reported the successful crystallization and X-ray measurements of para-mercaptobenzoic acid (p-MBA)-protected gold nanoparticles containing 102 atoms 44 p-MBAs. To gain more insight into Au102(SR)44 nanoclusters, we have performed density functional calculations for Au102(SMe)44 its neighboring systems. The exceptional stability can be attributed to three coexisting factors: effective staple-motif formation, high against...

Given that half-metals are promising futuristic materials for spintronics, organic showing half-metal character highly desirable spintronic devices, not only owing to their weak spin-orbit and hyperfine interactions, but also light flexible properties. We predict a two-dimensional 2,4,6-tri-(1,3,5-triazinyl)methyl radical polymer has half-metallic properties as well spontaneous magnetic ordering at ambient temperature. The quantum transmission is studied based on the nonequilibrium Green...

Abstract To understand the self‐assembly process of transition metal (TM) nanoclusters and nanowires self‐synthesized by hydroquinone (HQ) calix[4]hydroquinone (CHQ) electrochemical redox processes, we have investigated binding sites HQ for transition‐metal cations TM n + =Ag , Au Pd 2+ Pt Hg those quinone (Q) reduced neutral metals 0 using ab initio calculations. For comparison, –HQ –Q interactions, as well cases Na Cu (which do not take part in self‐synthesis CHQ) are also included. In...

In this account, we highlight the theoretical investigations of various cluster systems comprising water clusters, π-containing and metallic clusters. We illustrate how these help us understand design structures properties nanowires, novel functional ionophores/receptors, nanomaterials. Many theoretically predicted have been experimentally realized some structures/properties are left for future which course could be promising challenges experimentalists.

We previously reported comprehensive density functional theory-molecular dynamics (DFT-MD) at 400 K to determine the composition and structure of solid electrolyte interface (SEI) between a Li anode [Pyr14][TFSI] ionic liquid. In this paper, we examined diffusion rates in both Li-electrode region SEI compact layer smaller 83Li/2[TFSI] larger 164Li/4[TFSI] systems. At K, Li-diffusion constant Li-region is 1.35 × 10-10 m2/s for 5.64 164Li/4[TFSI], while it 0.33 0.22 m2/s, thus about one order...

Abstract Ionic liquids (ILs) are promising electrolytes for high‐performance Li‐ion batteries (LIBs), which can significantly improve the safety and energy storage capacity. Although extensive experimental computational studies have reported, further exploration is needed to understand properties of IL systems, their microscopic structures dynamics, behavior Li ions in ILs. We report here results molecular dynamics simulations as a function electric field diffusion two [EMIM][TFSI]...

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