Related papers: Chirality in Bare and Passivated Gold Nanoclusters
Circular dichroism (CD) spectra of chiral bare and thiol-passivated gold nanoclusters have been calculated within the dipole approximation. The calculated CD spectra show features that allow us to distinguish between clusters with different…
Low-energy structures are found on the potential energy surfaces of the neutral, cationic, and anionic gold clusters Au_{5 \leq n \leq 8}^Z (Z = 0, \pm) and on the neutral potential energy surface of Au_9. These structures provide insights…
This study reports the lowest energy structure of bare Cu$_{13}$ nanoclusters as a pair of enantiomers for temperatures ranging from 20 to 1200 K. Moreover, we compute the enantiomerization energy for the interconversion from $\mathcal{M}$…
Based on first-principles calculations we show that gold atoms can form both free-standing and tip-suspended chiral single-wall nanotubes composed of helical atomic strands. Free-standing, infinite (5,5) tube is found to be energetically…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
Gold nanoclusters encapsulated with organic molecules are of great interest for its possible applications in the fields of molecular electronics, catalysis and medical science. Here we demonstrate that monolayer and bilayer films of…
Prospects of using metal hole arrays for the enhanced optical detection of molecular chirality in nanosize volumes are investigated. Light transmission through the holes filled with an optically active material is modeled and the activity…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the…
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT methodology are typically carried out at zero temperature;…
From resonant Raman scattering on isolated nanotubes we obtained the optical transition energies, the radial breathing mode frequency and Raman intensity of both metallic and semiconducting tubes. We unambiguously assigned the chiral index…
We present an algorithm that integrates pseudosymmetry search with first-principles calculations to systematically identify achiral parent structures and establish potential chiral displacive transitions linking them to their corresponding…
The neutralization of low energy Na$^+$ and Li$^+$ ions scattered from Au nanoclusters formed by deposition onto oxide surfaces decreases as the cluster size increases. An explanation for this behavior is provided here, which is based on…
In many biological materials with a hierarchical structure there is an intriguing and unique mechanism responsible for the 'propagation' of order from the molecular to the nano- or micro-scale level. Here we present a much simpler molecular…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
Maximum structural chirality refers to the highest selectivity for circularly polarized light (CPL) in nanostructures, often manifested as maximum circular dichroism (CD), optical rotation (OR), and spin-orbit coupling (SOC). However, the…
We demonstrate numerically and experimentally a conjugated gammadion chiral metamaterial that uniaxially exhibits huge optical activity and circular dichroism, and gives a negative refractive index. This chiral design provides smaller unit…
Molecular chirality plays a crucial role in innumerable biological processes. The chirality of a molecule can typically be identified by its characteristic optical response, the circular dichroism (CD). CD signals have thus long been used…
Evidence of chirality was observed at the Fe metal center in Fe(III) spin crossover coordination salts [Fe(qsal)2][ Ni(dmit)2] and [Fe(qsal)2](TCNQ)2 from X-ray absorption spectroscopy at the Fe 2p3/2 core threshold. This indicates the…
We present a comprehensive overview of chirality and its optical manifestation in plasmonic nanosystems and nanostructures. We discuss top-down fabricated structures that range from solid metallic nanostructures to groupings of metallic…