Quantum Analysis of Dispersion and Induction Energies in Organic van der Waals Nanoclusters

2017 ◽  
Vol 72 (12) ◽  
pp. 1127-1130
Author(s):  
Anna M. Popova ◽  
Viacheslav V. Komarov ◽  
Lothar Schmidt ◽  
Hartmut Jungclas
Keyword(s):  
Dipole Moment ◽  
Organic Molecules ◽  
Analytical Form ◽  
Interaction Energies ◽  
Coulomb Interactions ◽  
Quantum Analysis ◽  
Analysis Of Dispersion ◽  
Intermolecular Distances ◽  
Specific Cluster ◽  
Structure Properties

AbstractA new analytical method is presented, which describes the interactions of three neutral organic molecules forming an isolated nanocluster. We assume that one of the three molecules has a permanent dipole moment. The induction processes and Coulomb interactions inside the nanocluster are considered taking into account molecular charges and structure properties. The functions of the dispersion and induction energies are obtained in analytical form without any phenomenological representations. The method was applied to a specific cluster consisting of two pyrene molecules and one pentene molecule with a dipole moment equal to 0.6 D. The values of the intermolecular interaction energies for these molecules are calculated and presented versus intermolecular distances.

Molecular Interactions in Particular Van der Waals Nanoclusters

2017 ◽  
Vol 72 (1) ◽  
pp. 17-23
Author(s):  
Hartmut Jungclas ◽  
Viacheslav V. Komarov ◽  
Anna M. Popova ◽  
Lothar Schmidt
Keyword(s):  
Dipole Moment ◽  
Numerical Calculation ◽  
Molecular Interactions ◽  
Electrostatic Field ◽  
Van Der Waals ◽  
Interaction Energies ◽  
Hydrocarbon Molecule ◽  
Repulsive Forces ◽  
Intermolecular Distances ◽  
Analytical Expressions

AbstractA method is presented to analyse the interaction energies in a nanocluster, which is consisting of three neutral molecules bound by non-covalent long range Van der Waals forces. One of the molecules (M0) in the nanocluster has a permanent dipole moment, whereas the two other molecules (M1 and M2) are non-polar. Analytical expressions are obtained for the numerical calculation of the dispersion and induction energies of the molecules in the considered nanocluster. The repulsive forces at short intermolecular distances are taken into account by introduction of damping functions. Dispersion and induction energies are calculated for a nanocluster with a definite geometry, in which the polar molecule M0 is a linear hydrocarbon molecule C5H10 and M1 and M2 are pyrene molecules. The calculations are done for fixed distances between the two pyrene molecules. The results show that the induction energies in the considered three-molecular nanocluster are comparable with the dispersion energies. Furthermore, the sum of induction energies in the substructure (M0, M1) of the considered nanocluster is much higher than the sum of induction energies in a two-molecular nanocluster with similar molecules (M0, M1) because of the absence of an electrostatic field in the latter case. This effect can be explained by the essential intermolecular induction in the three-molecular nanocluster.

Equilibrium measure for a nonlocal dislocation energy with physical confinement

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Maria Giovanna Mora ◽  
Alessandro Scagliotti
Keyword(s):  
Equilibrium Measure ◽  
Symmetric Case ◽  
Nonlocal Interaction ◽  
Interaction Energies ◽  
Coulomb Interactions ◽  
Positive Edge ◽  
Dislocation Energy ◽  
Explicit Measure ◽  
Edge Dislocations

Abstract In this paper, we characterize the equilibrium measure for a family of nonlocal and anisotropic energies I α I_{\alpha} that describe the interaction of particles confined in an elliptic subset of the plane. The case α = 0 \alpha=0 corresponds to purely Coulomb interactions, while the case α = 1 \alpha=1 describes interactions of positive edge dislocations in the plane. The anisotropy into the energy is tuned by the parameter 𝛼 and favors the alignment of particles. We show that the equilibrium measure is completely unaffected by the anisotropy and always coincides with the optimal distribution in the case α = 0 \alpha=0 of purely Coulomb interactions, which is given by an explicit measure supported on the boundary of the elliptic confining domain. Our result does not seem to agree with the mechanical conjecture that positive edge dislocations at equilibrium tend to arrange themselves along “wall-like” structures. Moreover, this is one of the very few examples of explicit characterization of the equilibrium measure for nonlocal interaction energies outside the radially symmetric case.

Dramatic vapor-phase modulation of the characteristics of graphene field-effect transistors

2015 ◽  
Vol 17 (28) ◽  
pp. 18426-18430 ◽  
Author(s):  
Barrett C. Worley ◽  
Seohee Kim ◽  
Saungeun Park ◽  
Peter J. Rossky ◽  
Deji Akinwande ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Vapor Phase ◽  
Phase Modulation ◽  
Field Effect ◽  
Organic Molecules ◽  
Field Effect Transistors

Graphene FETs exposed to vapor-phase, polar, organic molecules exhibit shifts in Dirac voltage, the magnitude of which obviously increase with increasing dipole moment of each type of polar vapor.

NONADDITIVE EFFECTS IN H2 AND HF TETRAMERS

2004 ◽  
Vol 03 (01) ◽  
pp. 15-22 ◽  
Author(s):  
JINSHAN LI ◽  
FUQIAN JING
Keyword(s):  
Binding Energy ◽  
Interaction Energy ◽  
Minimum Point ◽  
Total Binding Energy ◽  
Interaction Energies ◽  
Body Interaction ◽  
Total Binding ◽  
Intermolecular Distances ◽  
Nonadditive Effects ◽  
Negligible Contribution

Nonadditive three- and four-body interaction energies have been calculated for HF tetramer at the MP2/aug-cc-pVTZ level and for H 2 tetramer at the MP4(SDTQ)/aug-cc-pVTZ level using the so-called fifteen-point method. Calculated results show that with intermolecular distances decreasing from 3.0 to 1.7 Å the nonadditive three- and four-body interactions may be: (a) more and more attractive; (b) more and more repulsive; or (c) extremely weak. Strangely the minimum point of nonadditive three- and four-body interaction potentials has not been found up to now. For both H 2 and HF tetramers the nonadditive four-body interaction energy makes a negligible contribution to total binding energy when intermolecular distances are compressed from 3.0 to 1.7 Å.

scholarly journals Constructing semiconductive crystalline microporous materials by Coulomb interactions

2017 ◽  
Vol 5 (35) ◽  
pp. 18409-18413 ◽  
Author(s):  
Guan-E Wang ◽  
Ming-Shui Yao ◽  
Min-Lan Cai ◽  
Jing-Wei Xiu ◽  
Yan-Zhou Li ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Organic Molecules ◽  
Selective Adsorption ◽  
Electrical Response ◽  
High Thermal Stability ◽  
Coulomb Interactions ◽  
Long Distance ◽  
Crystalline Materials ◽  
New Strategy ◽  
Inorganic Components

A new strategy has been demonstrated to construct conducting microporous crystalline materials, where inorganic components and organic molecules pack with each other through long distance Coulomb interactions. The two compounds show typical semiconductive properties, relatively high thermal stability, interesting selective adsorption and electrical response to methanol and ethanol.

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2020 ◽  
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Molecular Complexes ◽  
Data Sets ◽  
Interaction Energies ◽  
Data Set ◽  
Benchmark Data ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.

The nonadditivity of stacking interactions in adenine–thymine and guanine–cytosine stacked structures: Study by MP2 and SCS-MP2 calculations

2015 ◽  
Vol 14 (05) ◽  
pp. 1550037 ◽  
Author(s):  
Chang-Liang Sun ◽  
Fu Ding ◽  
Yan-Li Ding ◽  
Chang-Sheng Wang
Keyword(s):  
Basis Sets ◽  
Negative Cooperativity ◽  
Stacking Interactions ◽  
Interaction Energies ◽  
Base Pairs ◽  
Stacking Interaction ◽  
Mp2 Calculations ◽  
Calculation Results ◽  
Intermolecular Distances ◽  
Adenine Thymine

The nonadditivity of stacking interactions in stacked structures of adenine–thymine and guanine–cytosine base pairs is investigated by MP2 and SCS-MP2 calculations with 6-311++G** and aug-cc-pvdz basis sets. The calculation results indicate that the intermolecular distances in the multi-stacked structures do not become shorter obviously as the stacked structure added. The middle stacking interaction energies in the multi-stacked structures also become weaker than that of dimer structures. It is found that the total stacking interaction energies of the trimer and tetramer stacked structures do not increase proportionally. Based on the results, we suggest that there is negative cooperativity of the stacking interactions in the adenine–thymine and guanine–cytosine stacked structures.

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