Effect of Hubbard parameter and semi-empirical van der Waals correction on benzene adsorption over anatase TiO2 (1 0 1) surface

2019 ◽  
Vol 1164 ◽  
pp. 112552 ◽  
Author(s):  
Gustavo Olinto da Silva ◽  
João B.L. Martins
Keyword(s):  
Van Der Waals ◽  
Anatase Tio2 ◽  
Benzene Adsorption ◽  
Hubbard Parameter ◽  
Semi Empirical

Ab initioand semi-empirical van der Waals study of graphene–boron nitride interaction from a molecular point of view

2012 ◽  
Vol 24 (42) ◽  
pp. 424214 ◽  
Author(s):  
Vasile Caciuc ◽  
Nicolae Atodiresei ◽  
Martin Callsen ◽  
Predrag Lazić ◽  
Stefan Blügel
Keyword(s):  
Boron Nitride ◽  
Van Der Waals ◽  
Point Of View ◽  
Semi Empirical

Van der Waals Epitaxy of Anatase TiO2 on mica and Its Application as Buffer Layer

2019 ◽  
Vol 36 (7) ◽  
pp. 078101
Author(s):  
Han Xu ◽  
Zhen-Lin Luo ◽  
Chang-Gan Zeng ◽  
Chen Gao
Keyword(s):  
Buffer Layer ◽  
Van Der Waals ◽  
Anatase Tio2

scholarly journals Hybrid functional with semi-empirical van der Waals study of native defects in hexagonal BN

2014 ◽  
Vol 177 ◽  
pp. 74-79 ◽  
Author(s):  
V. Wang ◽  
R.-J. Liu ◽  
H.-P. He ◽  
C.-M. Yang ◽  
L. Ma
Keyword(s):  
Van Der Waals ◽  
Hybrid Functional ◽  
Native Defects ◽  
Semi Empirical

scholarly journals A Novel Constraint for the Simplified Description of Dispersion Forces

2000 ◽  
Vol 53 (4) ◽  
pp. 575 ◽  
Author(s):  
John F. Dobson ◽  
Bradley P. Dinte ◽  
Jun Wang ◽  
Tim Gould
Keyword(s):  
Van Der Waals ◽  
Local Version ◽  
Dispersion Forces ◽  
Response Functions ◽  
Electron Systems ◽  
Planar Systems ◽  
Semi Empirical ◽  
Exact Constraint ◽  
Direct Use ◽  
Van Der Waals Energies

We propose a novel use of an exact constraint in the construction of simple approximations for response functions of interacting many-electron systems. Within its simplest local version, the resulting theory gives improved approximations for static atomic dipolar polarisabilities without the direct use of wavefunctions or semi-empirical cutoffs. It leads to correct van der Waals energies between distant planar systems, but over-corrects existing cutoff theories for the van der Waals C 6 coefficient for atoms. It is argued that a nonlocal-response version of the constrained theory will do better.

scholarly journals Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces

2014 ◽  
Vol 140 (8) ◽  
pp. 084704 ◽  
Author(s):  
Javier Carrasco ◽  
Wei Liu ◽  
Angelos Michaelides ◽  
Alexandre Tkatchenko
Keyword(s):  
Transition Metal ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Benzene Adsorption ◽  
Insight Into

The structure and properties of a sheathed, low reactivity silicon phthalocyanine and the potential for still more inert phthalocyanines

2014 ◽  
Vol 18 (04) ◽  
pp. 336-345
Author(s):  
Yang Yang ◽  
Charles F. Campana ◽  
Gongzhen Cheng ◽  
Xinzhan Peng ◽  
Malcolm E. Kenney
Keyword(s):  
Small Molecules ◽  
Van Der Waals ◽  
Easy Access ◽  
Van Der Waals Volume ◽  
X Ray ◽  
X Ray Crystallography ◽  
Alkoxy Groups ◽  
Semi Empirical ◽  
Good Agreement ◽  
Silicon Phthalocyanine

The structure of a silicon phthalocyanine having a sheath composed of eight 1,4-isobutoxy, four bidentate 2,3-dibenzobarreleno substituents, and two trans-heptacyclopentylpentacyclooctasiloxy ligands has been determined by X-ray crystallography. The macrocycle in this compound is nearly completely covered by its sheath, but there is a channel in it which is large enough to give small diatomic molecules easy access to the macrocycle. In solution, transient channels exist in the sheath because of molecular vibrations. The structure of the compound also has been determined by a PM6 semi-empirical calculation. Except for one understandable difference, the results from this calculation are in good agreement with the results from the crystal determination. The van der Waals volume of the molecule has been determined from both the crystal and PM6 data by a Monte Carlo method. The amount of steric hindrance present in analogs of the compound in which its isobutoxy substituents are replaced by other alkoxy groups has been examined through calculations based on van der Waals volumes. Possible analogs of this sheathed molecule are suggested in which the sheath may be impenetrable to even small molecules and thus that are highly resistant to attack.

Sign in / Sign up

Export Citation Format

Share Document