Related papers: Unusually strong lateral interaction in the CO ove…
We apply periodic domain-based local pair natural orbital second-order M{\o}ller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consensus toy model system for surface adsorption. A number of…
In semiconducting solar-cell absorbers, high absorption coefficient (alpha) near the band-edge region is critical to maximize the photocurrent generation and collection. Nevertheless, despite the importance of the band-edge absorption…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Electron wavefunctions in twisted bilayer graphene may have a strong single layer character or be intrinsically delocalized between layers, with their nature often determined by how energetically close they are to the Dirac point. In this…
Ultrasensitive detection of the frequency, phase, and amplitude of radio frequency (RF) electric fields is central to a variety of important applications, including radio communication, cosmology, dark matter searches, and high-fidelity…
The electronic structure and optical absorption spectrum of V^{0} and V^{-} center in MgO are investigated using first-principles calculations based on density functional theory. It is demonstrated that the configuration with distortion is…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
The optical excitations in $\rug$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 \times 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of…
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…
One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…