相关论文: Headgroup dimerization in methanethiol monolayers …
The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321) and Ag(321) is studied by Density Functional Theory calculations. We use the oPBE-vdW functional which includes van der Waals…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We report the first detection of triply-deuterated methanol, with 12 observed transitions, towards the low-mass protostar IRAS 16293-2422, as well as multifrequency observations of 13CH3OH, used to derive the column density of the main…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
We use a version of the density functional theory to study the changes in the height of the tethered layer of chains built of jointed spherical segments with the change of the length and surface density of chains. For the model in which the…
We present a new density functional, which is the result of a natural evolution and improvement of previous density functional theories for liquid helium. We focus on the key ingredients of the theory, showing how they determine important…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Micro-electro-mechanical system and nano-electro-mechanical system (MEMS and NEMS) transistors are considered promising for size-reducing and power-maximizing electronic devices. However, the tribopolymer which forms due to the mechanical…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
The deuteration of molecules forming in the ices such as methanol (CH$_3$OH) is sensitive to the physical conditions during their formation in dense cold clouds and can be probed through observations of deuterated methanol in hot cores.…
Recent experiments have shown that the striking structure formation in dewetting films of evaporating colloidal nanoparticle suspensions occurs in an ultrathin `postcursor' layer that is left behind by a mesoscopic dewetting front. Various…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…
The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for…
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…