TY - JOUR

T1 - Dimerization of 4-cyano-4′- n -pentylbiphenyl in vacuum and under constant electric field

AU - Andreeva, T.

AU - Bedrina, M.

AU - Egorov, N.

PY - 2015

Y1 - 2015

N2 - © 2015 American Vacuum Society.In this work, the authors determined the equilibrium structure of 4-cyano-4′-n-pentylbiphenyl (CB5) and its dimers in vacuum using the quantum-chemical methods B3LYP/6-31G and B3LYP/6-31G∗∗. The influence of the internal constant electric field was taken into account using the density functional theory method. Destruction of the equilibrium geometries and changes in the electronic structure of CB5 dimers under the external electrostatic field also were determined. If the vector of the external field is directed along the dipole moment of the dimer in vacuum, the molecules are oriented parallel to each other, demonstrating the phenomenon of self-organization.

AB - © 2015 American Vacuum Society.In this work, the authors determined the equilibrium structure of 4-cyano-4′-n-pentylbiphenyl (CB5) and its dimers in vacuum using the quantum-chemical methods B3LYP/6-31G and B3LYP/6-31G∗∗. The influence of the internal constant electric field was taken into account using the density functional theory method. Destruction of the equilibrium geometries and changes in the electronic structure of CB5 dimers under the external electrostatic field also were determined. If the vector of the external field is directed along the dipole moment of the dimer in vacuum, the molecules are oriented parallel to each other, demonstrating the phenomenon of self-organization.

U2 - 10.1116/1.4917491

DO - 10.1116/1.4917491

M3 - Article

VL - 33

SP - 102

EP - 107

JO - Journal of Vacuum Science and Technology B

JF - Journal of Vacuum Science and Technology B

SN - 2166-2746

IS - 3

ER -