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1.
Erratum     
We describe a simple method to generate a number of plausible trial structures for layers of chemisorbed molecules on metal surfaces, based on symmetry arguments. The formation, or packing, energy of these layers can be evaluated as sums of non-bonded interactions, and their stability can be judged on the basis of the shape of the packing energy profile as a function of molecular rotation. For naphthalene and azulene on Rh(111), p3 and pgg (or pg) structures are found to be the most stable. The definition and possible appearance of “twinned” layer structures is discussed. The method is claimed to provide inexpensive and reliable structural information for layers of large covalent molecules.  相似文献   

2.
《Physics letters. A》2020,384(12):126350
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms induces an attractive interaction and thus opens up the bandgap. Consequently, the power factor is enhanced. Additionally, bonded B or N atoms in doped graphene generate a repulsive interaction leading to a diminished bandgap, and thus a decreased power factor. We emphasis that enhancement of the power factor is not very sensitive to the concentration of the boron and nitrogen atoms, but it is more sensitive to the positions of the B or N atoms in ortho, meta, and para positions of the hexagonal structure of graphene. In the B and N codoped graphene, the non-bonded dopant atoms have a weak attractive interaction and interaction leading to a small bandgap, while bonded doping atoms cause a strong attractive interaction and a large bandgap. As a result, the power factor of the graphene with non-bonded doping atoms is reduced while it is enhanced for graphene with bonded doping atoms.  相似文献   

3.
Arising from the use of the Morse function–which is well-known for its applicability for describing bonded interaction energy–in van der Waals systems, an attempt is made herein to express parameters of the Lennard–Jones potential function in terms of the Morse function to enable normalized comparison. In a departure from previous work where the parameter relationships enforce equal curvature at the minimum well-depth, the present approach replaces this rule with equal area above the curves for 1?≤?(r/R)?≤?∞. Results show good approximations of the Morse function to the Lennard–Jones curve and vice versa. Comparison with the previous relation for short range interaction shows that the present relations offer superior agreement with the Lennard–Jones function over a longer range. The conversion relations provide a cost-effective, less time-consuming and reasonably reliable method for obtaining Morse parameters from those of the Lennard–Jones function and vice versa.  相似文献   

4.
The crystal packing of five planar molecules is considered in this paper. Each unit cell contains two non-equivalent molecules whose planes are inclined to each other. It is shown that the angle of inclination between the planes is completely determined by a simple geometrical criterion. A simple sequential arrangement of the four molecules defining the elementary parallelopiped of which the entire crystal is built leads to various configurations from which the one which has the least interaction energy can be picked out. Using a crude Lennard-Jones potential for the non-bonded interaction and a hard sphere model for the atoms, one can compute the crystal structure from the minimum energy criterion and this is found to be in fair agreement with the observed structure. This simple sequential packing with some modifications can provide an useful model for calculating the radial distribution function in amorphous solids involving planar groups.  相似文献   

5.
6.
Presented herein is a comprehensive study on the mechanics of concentric and eccentric C60 fullerenes inside open carbon nanocones (CNCs) on the basis of the continuum approximation along with the 6–12 Lennard-Jones (LJ) potential function. For concentric configuration, new analytical expressions are derived to evaluate van der Waals (vdW) potential energy and interaction force between the two interacting molecules. Also, semi-analytical expressions in terms of double integrals are extracted to determine the potential energy of an offset C60 fullerene inside open CNCs. The proposed expressions are demonstrated to be dependent on whether the fullerene enters the open nanocone through the small end or the wide end. The effects of geometrical parameters such as small end radius, wide end radius and vertex angle of open nanocone on the distributions of vdW potential energy and interaction force are fully investigated. It is found that the fullerene molecule undergoes an asymmetrical motion inside CNCs. Moreover, for concentric and eccentric configurations, preferred position of system, for which potential energy reaches its minimum value, is obtained for different sizes of nanocone.  相似文献   

7.
A three-dimensional model is proposed herein to study the ionic effects of a NaCl solution on the overstretching transition of long B-DNA molecules. In this model, the bending deformations of DNA backbones, cooperativity of base-stacking interactions, electrostatic interactions, and spatial effects of the DNA double-helix structure are taken into account. The energy of electrostatic interactions is given as a function of the ionic strength and of the folding angle based on the Poisson-Boltzmann equation. An expression is derived, which shows that the overstretching force is linear with the natural logarithm of the ionic strength. The analytical results of this model are in good agreement with recently reported experimental results.  相似文献   

8.
The effect on energy loss intensities of the electrodynamic interactions with the substrate and neighboring adsorbed molecules is discussed. The experimentally observed large variations in the loss intensity from molecules adsorbed on various sites are considered. A simple dipole model of the molecule interacting with its image in the substrate and its neighbors on equivalent and inequivalent sites is used. Good agreement with experiment for a well characterized surface coverage of bridge and on-top bonded CO molecules on Ni(111) is found.  相似文献   

9.
The configurational behaviour and thermodynamic properties of a dilute gas of rigid rod-like molecules in the vicinity of a macroscopic planar adsorption surface are investigated using statistical mechanics. The interaction energy between the surface and a rod-like molecule is determined as a function of both its molecular centre of mass separation R and its orientation relative to the surface. In calculating this interaction energy, each rod segment and molecule comprising the surface is assumed to interact through a Lennard-Jones pair potential. The average molecular order parameter is then determined as a function of R. We find that an isolated rod-like molecule tends to align nearly parallel to the surface for small separations. However, as R increases the order parameter first passes through a maximum then decays to zero as R -5 for large R. The configurational behaviour of an isolated rod-like molecule located between two parallel adsorption surfaces is also considered briefly. The surface spreading pressure, excess surface energy and entropy are also obtained for a dilute gas of rod-like molecules near a surface. We find that the extent of surface binding increases nearly exponentially with molecular length at constant temperature and surface density, and that the excess surface energy and entropy are essentially proportional to the molecular length.  相似文献   

10.
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.  相似文献   

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