Semiempirical Study of Electron Transport of Heterocyclic Molecule Based Molecular Devices

Abstract

In UV nanoimprint lithography process, the shear viscosity of a photo-curable resist is one of the key physical parameters to determine the resist flow behavior in recesses of a mold. To obtain the viscosity properties of resist, the molecular model of shear viscosity of thin resist film confined between mold and substrate was constructed by simplifying the flow pattern as the relative motion of two plates, the reverse nonequilibrium molecular dynamics method was applied to investigate the shear viscosity of resist mixture solution. In the model, an all-atom model was adopted and some influencing factors such as ensemble, resist composition, shear velocity and resist thickness were considered. The results indicated that when the layer number of substrate atomic is up to 10, the influence of layer number to viscosity can be neglected; the resist viscosity decreases as the shear velocity increases. Parametric regression model of the shear viscosity is established base on the above-mentioned factors.

‘All-Metal’ Aromatic Sandwich Molecules: An Electronic Structure and Transport Study

“…The energy gap between the HOMO and LUMO for neutral Al 4 is 1.01 eV compared to 2.08 eV for the dianionic species. The molecular orbitals of Al −2 4 and Al 4 are compared in Figure 2. Due to higher symmetry in Al −2 4 (D 4h ) the numbers of degenerate orbitals are more and it is found that the HOMO and HOMO-1 is exchanged for the two cases.…”

“…Molecular electronic transport of benzene dithiol is one of the benchmark results as well as exotic transport properties of graphene which is nothing but a network of connected aromatic benzene rings. [1][2][3][4] Unlike traditional organic aromatics, many 'allmetal clusters' with aromatic properties, i.e., metallaromatic clusters/molecules have been discovered during the last decade. [5][6][7][8][9] Though the catalytic ability of all-metal aromatic complexes is found to be strong, 10 11 the electronic transport properties have never been explored earlier.…”

“…Results suggest very high coherent electronic conductance and linear current versus voltage characteristics for these complexes. To understand the electronic structure of the sandwich systems better, studies of the electronic transport of Al 4 and Al 4 M clusters are also performed, which are building blocks of Al 4 MAl 4 complex.…”

Structure-Property Relationships and Quantitative Structure-Activity Relationship Modeling of Detoxication Properties of Some 1,2-Dithiole-3-Thione Derivatives

“…The fundamental idea of QSAR consists of the possibility of a relationship between a set of descriptors, 1 which are derived from molecular structure, [2][3][4] and a molecular response. QSAR can be regarded as a computer-derived rule that quantitatively describes biological activity in terms of chemical descriptors.…”