相关论文: Transition metal impurity-induced generation of pl…

Proximity of the metal nanoparticles enhance the plasmonic coupling and shifts the resonance. This article presents a numerical study of the photothermal effect in aggregates of small gold nanorods considering the ordered as well as random…

Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…

The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…

With the continuous emergence of molecular and cluster devices or systems, the relationship between the plasmonic properties of multiple clusters and molecular interactions and the properties of the original single cluster or molecule…

We theoretically investigate the interaction of near-infrared few cycle laser pulses of moderate intensity with nano-scale metal tips. Macroscopic field enhancement leads to coherent electron emission from the tip apex. Electron spectra are…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…

We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…

In bulk materials, the collective modes and individual modes are orthogonal each other, and no connection occurs if there is no damping processes. In the presence of damping, the collective modes, i.e., plasmons decay into the hot carriers.…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…

We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…

Transition metals dichalcogenides (TMDs) are an emergent class of low-dimensional materials with growing applications in the field of nanoelectronics. However, efficient methods for synthesizing large mono-crystals of these systems are…

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT…

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of linear-response time-dependent density functional theory…

The yield of electrons generated by gold nanoparticles due to irradiation by fast charged projectiles is estimated. The results of calculations are compared to those obtained for pure water medium. It is demonstrated that a significant…

Transition metal dichalcogenides (TMDs) display a rich variety of instabilities such as spin and charge orders, Ising superconductivity and topological properties. Their physical properties can be controlled by doping in electric…

This paper presents the most complete framework to date for understanding the nonlinear optical trapping of highly absorbing nanoparticles within the dipole regime. Highly absorbing and plasmonic particles garner considerable interest due…

We make use of the time-dependent density functional theory to derive a new formally exact expression for the dc resistivity of metals with impurities. This expression takes fully into account the dynamics of electron-electron interactions.…