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Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy is crucial to engineering more efficient photocatalysts. In…
We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be…
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked…
In this article, density functional theory (DFT) and natural bond orbital (NBO) calculations are performed to understand experimental observations of dissociative electron attachment (DEA) to SO$_2$. The molecular structure, fundamental…
We characterized CO2 adsorption and diffusion on the missing row reconstructed Cu(100)-O surface using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations with dispersion. We deposited CO2…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…
We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…
Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
The electronic structure and magnetism of individual Dy atom adsorbed on the MgO(001) substrate is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
First-principles calculations of work function tuning induced by different chemical terminations on Si(100) surface are presented and discussed. We find that the presence of halogen atoms (I, Br, Cl, and F) leads to an increase of the work…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…