Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

2015 ◽  
Vol 17 (1) ◽  
pp. 575-587 ◽  
Author(s):  
Nicolás Ramos-Berdullas ◽  
Ignacio Pérez-Juste ◽  
Christian Van Alsenoy ◽  
Marcos Mandado
Keyword(s):  
Theoretical Study ◽  
Carbon Allotropes ◽  
Aromatic Molecules

The suitability of implicitly dispersion-corrected functionals in studies of adsorption of aromatic molecules on carbon allotropes is investigated.

Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Mariana Zancan Tonel ◽  
Ivana Zanella ◽  
Solange Binotto Fagan
Keyword(s):  
Theoretical Study ◽  
Aromatic Molecules

Electric-field-induced nonlinear optical switches of all-metal spherical aromatic molecules with infrared transparency: a theoretical study

2018 ◽  
Vol 42 (2) ◽  
pp. 1031-1036 ◽  
Author(s):  
Jianhua Hou ◽  
Yajin Liu ◽  
Xin Zhang ◽  
Qian Duan ◽  
Dayong Jiang ◽  
...  
Keyword(s):  
Electric Field ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Optical Switches ◽  
Aromatic Molecules

Two new all-metal spherical aromatic molecules Be6Li8 and Be6Li14 have been designed theoretically.

scholarly journals From zeolite nets to sp3 carbon allotropes: a topology-based multiscale theoretical study

2015 ◽  
Vol 17 (2) ◽  
pp. 1332-1338 ◽  
Author(s):  
Igor A. Baburin ◽  
Davide M. Proserpio ◽  
Vladimir A. Saleev ◽  
Alexandra V. Shipilova
Keyword(s):  
Thin Films ◽  
Theoretical Study ◽  
Low Energy ◽  
Topological Approach ◽  
Carbon Allotropes ◽  
Diamond Thin Films

Based on the topological approach, we predicted six novel low-energy sp3-carbon allotropes that might be engineered from diamond thin films and graphene.

Polar structures in the theory of conjugated molecules I. Identification of the ethylene π-electron states

1950 ◽  
Vol 200 (1061) ◽  
pp. 272-283 ◽  
Keyword(s):  
Theoretical Study ◽  
Energy Levels ◽  
Wave Length ◽  
Valence Bond ◽  
Weak Band ◽  
Conjugated Molecules ◽  
Valence Bond Theory ◽  
Aromatic Molecules ◽  
Long Wave ◽  
Bond Theory

This and two of three parts to be published subsequently are concerned mainly with the so-called valence-bond theory of conjugated and aromatic molecules. An improvement to the method is described, which consists in adding to the usual set of structures some extra ones which are ‘polar’ in the sense that they show two of the π-electrons on one centre, and none on another centre, making these two centres carry respectively negative and positive charges. This adds a certain flexibility to the description of molecular states which is lacking when the electrons are supposed to be distributed one to each centre throughout. In this part a preliminary question is treated which bears on getting the new empirical parameters needed for including polar structures in the theory. This question is the assignment of the long wave-length bands in the spectrum of ethylene. The assignment is made with the help of a theoretical study of the ethylene energy levels in an approximation using antisymmetric molecular orbitals. Using this calculation as a guide, two transitions are assigned. A weak band, appearing at about 2000 Å, is taken to be 1 A g - 1 A g9 and a strong one, having its maximum at about 1630 Å, is taken to be 1 A g – 1 B lu .

A theoretical study of asymmetric electron transport through linearly aromatic molecules

2015 ◽  
Vol 17 (6) ◽  
pp. 4558-4568 ◽  
Author(s):  
Hongmei Liu ◽  
Yuanyuan He ◽  
Jinjiang Zhang ◽  
Jianwei Zhao ◽  
Li Chen
Keyword(s):  
Electron Transport ◽  
Theoretical Study ◽  
Conjugated Molecules ◽  
Aromatic Molecules

Rectification properties can be achieved in linearly conjugated molecules by tuning the position of a side π-bridge.

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