相关论文: Probing Aromaticity of Borozene Through Optical an…
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has…
The linear optical absorption spectra of three isomers of planar boron cluster B$_{13}$ are calculated using time-dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G*…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
Boron clusters have been widely studied theoretically for their geometrical properties and electronic structure using a variety of methodologies. An important cluster of boron is the B$_{12}$ cluster whose two main isomers have distinct…
The linear optical absorption spectra in neutral boron cluster B$_{6}$ and cationic B$_{6}^{+}$ are calculated using a first principles correlated electron approach. The geometries of several low-lying isomers of these clusters were…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
The optical absorption of a many (continuum) polaron gas is derived in the framework of a variational approach at zero temperature and weak or intermediate electron-phonon coupling strength. We derive a compact formula for the optical…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
We report a theoretical description and experimental implementation of a novel two-dimensional coherent excitation spectroscopy based on quasi-steady-state photoinduced absorption measurement of a long-lived nonlinear population. We have…
In this paper we present a computational study of linear optical absorption in phenacene class of polyaromatic hydrocarbons. For the purpose, we have employed a correlated-electron methodology based upon configuration-interaction (CI)…
An ab initio density functional study was performed investigating the adsorption of CO$_2$ on the neutral boron B$_{n}$ ($n = 10-13$) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters,…
The optical response of the lowest energy isomers of the B_20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the absorption spectra of the…
The ultrahigh thermal conductivity of boron arsenide makes it a promising material for next-generation electronics and optoelectronics. In this work, we report measured optical properties of cubic boron arsenide crystals including the…
The photoinduced 3D orientational structures in the films of liquid crystalline polyester, containing azobenzene side groups, are studied both experimentally and theoretically. By using the null ellipsometry and the UV absorption methods,…
In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the wave-function-based semi-empirical method…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
The emergence of the first bilayer B48, which has been both theoretically predicted and experimentally observed, as well as the recent experimental synthesis of bilayer borophene on Ag and Cu, has generated tremendous curiosity in the…
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level…
We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structure. We show that the Hall-Bardeen-Blatt theory of indirect…