A hybrid method is suggested for the lattice dynamics of molecular crystals: a functional form such as the atom-atom model is assumed for the intermolecular part of the potential energy and force constants calculated from this directly; on the other hand, the intramolecular contribution is ...
The theory of the lattice dynamics of molecular crystals with and without the rigid molecule approximation is developed and the two compared. To make the two compatible, the equilibrium conditions for the internal molecular dimensions are replaced in the rigid molecule approximation by equations ...
the overlap of the donor's HOMO and the acceptor's LUMO which are themselves formed by linear Figure 5. (a) Representation of the crystal structure of TTF-... M Huth - 《Beilstein》 被引量: 0发表: 0年 Dynamics of nonlinear excitations in soft quasi-one-dimensional molecular chains The ...
The symmetry of a single molecule, the structure of a molecular crystal, electronic properties, characteristics of lattice dynamics, and the consequent existence of the various phases of crystalline Care considered. A brief review is given of the structure of fullerides with metallic conduction. 85 ...
(r) of unexcited NCs at chosen time delays oft(solid lines). Molecular dynamics (MD) simulated ΔG(r,ΔT = 14 K) is also shown for static temperature increase of 14 K (over 300 K) in the same NCs (dashed line). The inset shows a wurtzite CdS unit cell with the ...
Crystal Dynamics and Lattice Waves Heat Transport in Micro- and Nanoscale Thin Films Book2018, Heat Transport in Micro- and Nanoscale Thin Films Bekir Sami Yilbas, ... Haider Ali Explore book 2.1 Introduction Solids may be classified into two types based on their structure: crystalline and amor...
From the dynamic multipoles model an expression is derived for the dipole moment derivative governing the intensity of infrared absorption by lattice modes in molecular crystals. The result depends on non-local susceptibilities which take proper account of the local electric field in a way consistent...
Regular ring dynamics inAX2tetrahedral glasses We review the experimental evidence and qualitative arguments for the existence of small highly regular rings of bonds in amorphous (a-)SiO2 and... R.,A.,Barrio,... - 《Physical Review B》 被引量: 98发表: 1993年 Zones of cooperation in demogr...
Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until...
As a part of a continuing programme to study the general nature of the author's recently formulated deformable-ion model it is applied to study the lattice dynamics of ZnS, a II-VI compound of zincblende structure. The calculated phonon dispersion curves are in very good agreement with the ...