Anharmonic analysis of the vibrational spectrum of ketene by density functional theory using second-order perturbative approach

2007 ◽  
Vol 67 (3-4) ◽  
pp. 870-876 ◽  
Author(s):  
V.P. Gupta
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectrum ◽  
Density Functional ◽  
Second Order ◽  
Functional Theory ◽  
Perturbative Approach

Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38300-38309 ◽  
Author(s):  
Chun-Guang Liu ◽  
Ming-Li Gao ◽  
Zhi-Jian Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

Adsorption of UF6on Graphene Derivatives: a Computational Study of Conditions for 2D Enrichment

2014 ◽  
Vol 1683 ◽  
Author(s):  
Yang Wei Koh ◽  
Kenneth Westerman ◽  
Sergei Manzhos
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Laser Radiation ◽  
Vibrational Spectrum ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphene Derivatives ◽  
Isotopic Separation

ABSTRACTWe present a computational density functional theory study of UF6 adsorption on ideal as well as hydrogenated and fluorinated graphene. We show that (i) the isotopic splitting in the vibrational spectrum of UF6 observed in vacuum is largely preserved in the adsorbed molecules. The existence of several adsorption configurations with competing Eads leads to overlaps in the vibrational spectra of isotopomers, but isotopomer-unique modes exist on all three surfaces. (ii) The adsorption energy of UF6 is of the order of 1.2 eV on ideal graphene, 1 eV on graphane, and 0.1 eV on fluorographene, i.e. the adsorption strength is moderate and can be controlled by surface modification. (i) and (ii) mean that it may be possible to cause desorption of a selected isotopomer by laser radiation, leading to isotopic separation between the surface and the gas.

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