Triisopropylsilylethynyl-Pentacene on Au(111): Adsorption Properties, Electronic Structure, and Singlet Fission Dynamics

2017 ◽  
Vol 121 (33) ◽  
pp. 18075-18083 ◽  
Author(s):  
Arnulf Stein ◽  
Friedrich Maaß ◽  
Petra Tegeder
Keyword(s):  
Electronic Structure ◽  
Adsorption Properties ◽  
Singlet Fission

ADSORPTION AND ABSORPTION OF H ON Ni(111): A THEORETICAL STUDY BASED ON MOLECULAR ORBITALS

2001 ◽  
Vol 08 (03n04) ◽  
pp. 281-290 ◽  
Author(s):  
SILVINA ZAPATA ◽  
NORBERTO J. CASTELLANI
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Molecular Orbitals ◽  
Adsorption Properties ◽  
Surface Phase ◽  
Diffusion Controlled ◽  
Adsorbed Phase ◽  
Semiempirical Molecular Orbital

The adsorption of monoatomic H on Ni(111) was studied theoretically, taking into account the possibility of H diffusion and eventual incorporation of H as an interstitial. The desorption of H 2 as a diffusion-controlled process from the bulk and the influence on adsorption properties due to a H sub-surface phase very near to the adsorbed phase were considered. Our semiempirical molecular orbital approach allows us to analyze the results from an electronic structure perspective, showing that in general the H–Ni bond is weakened by the presence of the H sublayer.

The adsorption properties of CHx species on metal modified graphene

2018 ◽  
Vol 32 (12) ◽  
pp. 1850153
Author(s):  
Yanan Tang ◽  
Zigang Shen ◽  
Weiguang Chen ◽  
Dalei Zhu ◽  
Huadou Chai ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Property ◽  
Gas Sensors ◽  
First Principles ◽  
Adsorption Properties ◽  
First Principles Calculations ◽  
Catalytic Materials ◽  
Metal Atoms ◽  
Modified Graphene

The adsorption geometries of CH[Formula: see text] species (x = 0, 1, 2, 3 and 4) on the metal embedded graphene (M–graphene) substrates and the change in electronic structure and magnetic property of systems are analyzed using the first-principles calculations. The calculated results show that the doped metal atoms can provide transferred electrons to neighboring carbon atoms at defective site and thus exhibit positive charges, as well as turning the adsorption sensing of M–graphene for detecting CH[Formula: see text] species. Compared with the adsorbed CH3, the adsorption of C, CH and CH2 species exhibit more stability ([Formula: see text]3.0 eV) on M–graphene. Besides, more stable C atom on M–graphene can effectively turn the magnetic property of systems as compared with other species. This result provides a useful reference for fabricating the functional metal–graphene complex as gas sensors and catalytic materials.

Investigation of adsorption properties of CS2 on interior and exterior surfaces of single-walled silicon-carbide nanotubes and effect of applied electric field: electronic structure, charge density and NMR studies

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 84022-84037 ◽  
Author(s):  
Hamideh Ghiassi ◽  
Heidar Raissi
Keyword(s):  
Silicon Carbide ◽  
Electronic Structure ◽  
Electric Field ◽  
Applied Electric Field ◽  
Lone Pair ◽  
Adsorption Properties ◽  
Nmr Studies ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube ◽  
Contour Plots

The adsorption behavior of CS2 on silicon-carbide nanotube has been investigated using B3LYP/6-31G*. 3D NBO contour plots illustrating the interaction between lone pair orbitals of S atom of CS2 with σ*Si12–C13 of the nanotube in configuration 2.

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