Search results for "Density Functional Theory."
showing 10 items of 935 documents
Probing Surface Quantum Flows in Deformed Pygmy Dipole Modes
2017
In order to explore the nature of collective modes in weakly bound nuclei, we have investigated deformation effects and surface flow patterns of isovector dipole modes in a shape-coexisting nucleus $^{40}$Mg. The calculations were done in a fully self-consistent continuum finite-amplitude Quasiparticle Random Phase Approximation (QRPA) in a large deformed spatial mesh. An unexpected result of pygmy and giant dipole modes having disproportionate deformation splittings in strength functions was obtained. Furthermore, the transition current densities demonstrate that the long-sought core-halo oscillation in pygmy resonances is collective and compressional, corresponding to the lowest excitatio…
Ag44(SeR)30: A Hollow Cage Silver Cluster with Selenolate Protection.
2015
Selenolate protected, stable and atomically precise, hollow silver cluster was synthesized using solid state as well as solution state routes. The optical absorption spectrum shows multiple and sharp features similar to the thiolated Ag44 cluster, Ag44(SR)30 whose experimental structure was reported recently. High-resolution electrospray ionization mass spectrometry (HRESI MS) shows well-defined molecular ion features with two, three, and four ions with isotopic resolution, due to Ag44(SePh) 30. Additional characterization with diverse tools confirmed the composition. The closed-shell 18 electron superatom electronic structure, analogous to Ag44(SR)30 stabilizes the dodecahedral cage with a…
Ligand-Protected Gold Nanoclusters as Superatoms—Insights from Theory and Computations
2012
Abstract Gold clusters and nanoparticles, stabilized by various ligands, exhibit a rich array of interesting and important electronic, optical, chemical and catalytic properties. Many particles can now be synthesized by wet chemistry, and they can be handled as normal chemicals: stored, modified and functionalized for applications in medical therapy, biolabelling, sensing, nanoelectronics and catalysis. In recent years, understanding of the stability, surface chemistry and functionalization of these interesting building blocks of nano-matter has taken a quantum leap. This is facilitated by simultaneous breakthroughs in experimental and theoretical fronts concerning accurate structural deter…
Formation of linear Ni nanochains inside carbon nanotubes: Prediction from density functional theory
2013
Abstract First principles calculations have been performed to investigate the ground state properties of monoperiodic single-walled carbon nanotubes (CNTs) containing nanochain of aligned Ni atoms inside. Using the PBE exchange-correlation functional ( E xc ) within the framework of density functional theory (DFT) we predict the clusterization of Ni filaments in ( n ,0) CNTs for n ⩾ 9 and for ( n , n ) CNTs for n ⩾ 6. The variations in formation energies obtained for equilibrium defective nanostructures allow us to predict the most stable Ni@CNT compositions. Finally, the electronic charge redistribution has been calculated in order to explore intermolecular properties leading to stronger…
Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces.
2019
Plasmon-induced hot-carrier transfer from a metal nanostructure to an acceptor is known to occur via two key mechanisms: (i) indirect transfer, where the hot carriers are produced in the metal nanostructure and subsequently transferred to the acceptor, and (ii) direct transfer, where the plasmons decay by directly exciting carriers from the metal to the acceptor. Unfortunately, an atomic-level understanding of the direct-transfer process, especially with regard to its quantification, remains elusive even though it is estimated to be more efficient compared to the indirect-transfer process. This is due to experimental challenges in separating direct from indirect transfer as both processes o…
Electromechanics of graphene spirals
2014
Among the most fascinating nanostructure morphologies are spirals, hybrids of somewhat obscure topology and dimensionality with technologically attractive properties. Here, we investigate mechanical and electromechanical properties of graphene spirals upon elongation by using density-functional tight-binding, continuum elasticity theory, and classical force field molecular dynamics. It turns out that electronic properties are governed by interlayer interactions as opposed to strain effects. The structural behavior is governed by van der Waals interaction: in its absence spirals unfold with equidistant layer spacings, ripple formation at spiral perimeter, and steadily increasing axial force;…
Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications
2021
This research was funded by the Latvian Council of Science grant LZP-2018/2-0083. Institute of Solid State Physics, University of Latvia, as the Center of Excellence, has received funding from the European Union?s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.
Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications
2016
Abstract TiO 2 (titania) is one of the promising materials for photocatalytic applications. In this paper we report on recently obtained theoretical results for N and S doped, as well as N+S co-doped 6-layer (101) anatase nanotube (NT). First principles calculations in our study have been performed using a modified B3LYP hybrid exchange-correlation functional within density functional theory (DFT). Here we discuss the energy of defect formation mechanism and electronic band structure for nanotubes under study. We also report on influence of dopant concentration on the NT's band structure and discuss the defect–defect interactions.
Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications
2015
In this paper we present the results of quantum chemical modeling for energetically stable anatase (001) TiO2 nanotubes, undoped, doped, and codoped with N and S atoms. We calculate the electronic structure of one-dimensional (1D) nanotubes and zero-dimensional (0D) atomic fragments cut out from these nanotubes, employing hybrid density functional theory with a partial incorporation of an exact, nonlocal Hartree–Fock exchange within the formalism of the linear combination of atomic orbitals, as implemented in both CRYSTAL and NWChem total energy codes. Structural optimization of 1D nanotubes has been performed using CRYSTAL09 code, while the cut-out 0D fragments have been modelled using the…
Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules
2006
Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8-3.5 A apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs notic…