Ab initio investigations of quaterthiophene molecular wire under the interaction of external electric field

2007 ◽  
Vol 802 (1-3) ◽  
pp. 53-58 ◽  
Author(s):  
Yan Zhang ◽  
Yuanfeng Ye ◽  
Yanwei Li ◽  
Xing Yin ◽  
Hongmei Liu ◽  
...  
Keyword(s):  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Molecular Wire

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

Tuning Electronic and Structural Properties of Triple Layers of Intercalated Graphene and Hexagonal Boron Nitride: An Ab-initio Study.

2011 ◽  
Vol 1307 ◽  
Author(s):  
Samir S. Coutinho ◽  
David L. Azevedo ◽  
Douglas S. Galvão
Keyword(s):  
Boron Nitride ◽  
Electric Field ◽  
Ab Initio ◽  
Band Gap ◽  
External Electric Field ◽  
Structural Properties ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Electronic And Structural Properties ◽  
Gap Values

ABSTRACTRecently, several experiments and theoretical studies demonstrated the possibility of tuning or modulating band gap values of nanostructures composed of bi-layer graphene, bi-layer hexagonal boron-nitride (BN) and hetero-layer combinations. These triple layers systems present several possibilities of stacking. In this work we report an ab initio (within the formalism of density functional theory (DFT)) study of structural and electronic properties of some of these stacked configurations. We observe that an applied external electric field can alter the electronic and structural properties of these systems. With the same value of the applied electric field the band gap values can be increased or decreased, depending on the layer stacking sequences. Strong geometrical deformations were observed. These results show that the application of an external electric field perpendicular to the stacked layers can effectively be used to modulate their inter-layer distances and/or their band gap values.

An Xα ab initio Calculation of the Charge and Spin-Density in Cs3Mo(NCS)6 Crystals Compared With Experiment

1990 ◽  
Vol 43 (6) ◽  
pp. 1097 ◽  
Author(s):  
BN Figgis ◽  
PA Reynolds
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Ab Initio Calculation ◽  
Spin Transfer ◽  
Basis Sets ◽  
Simple Basis ◽  
Metal Ligand ◽  
Complex Ion

We have performed ab initio discrete variational Xα calculations on a Cs18[Mo(NCS)6]15+ cluster, with the external electric field appropriate for a Cs3Mo(NCS)6 crystal. The calculations show both σ and π bonding, and also the participation of diffuse molybdenum- centred orbitals . Compared with the charge density experiment these effects are qualitatively correct but are underestimated. We performed further calculations successively removing the external electric field and the 18 Cs+ neighbours . The effects on the calculated metal- ligand bonding in the complex ion are negligible. This is not in agreement with experiment, so that these calculations which invoke only electrostatic effects and orthogonality with neighbouring ions and which also use only simple basis sets are not adequate. Further calculations on the Cr(NCS)63- and W(NCS)63- ions show increasing covalence from chromium to tungsten as expected. The spin transfer to the ligand is calculated to triple, but charge transfer is almost constant.

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