Spin polarization study of graphene on the Ni(111) surface by density functional theory calculations with a semiempirical long-range dispersion correction

2013 ◽  
Vol 114 (14) ◽  
pp. 143713 ◽  
Author(s):  
X. Sun ◽  
S. Entani ◽  
Y. Yamauchi ◽  
A. Pratt ◽  
M. Kurahashi
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Spin Polarization ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Polarization Study

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

2016 ◽  
Vol 18 (28) ◽  
pp. 19118-19122 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Adsorption ◽  
Dispersion Correction ◽  
Functional Theory

We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111).

A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

2015 ◽  
Vol 230 (5) ◽  
Author(s):  
Michael Fischer ◽  
Robert G. Bell
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Guest Molecules ◽  
Semi Empirical ◽  
Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

Ab initio screening of cation-exchanged zeolites for biofuel purification

2019 ◽  
Vol 4 (4) ◽  
pp. 882-892 ◽  
Author(s):  
Hicham Jabraoui ◽  
Ibrahim Khalil ◽  
Sébastien Lebègue ◽  
Michael Badawi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory

Using periodic density functional theory calculations combined with four dispersion-correction schemes, we have investigated the adsorption of phenol, toluene and water for various cation-exchanged faujasite zeolites.

Density functional theory calculations of NO molecule adsorption on monolayer MoS2 doped by Fe atom

2015 ◽  
Vol 29 (27) ◽  
pp. 1550160 ◽  
Author(s):  
Yanhua Wang ◽  
Xiaoyu Shang ◽  
Xiaowei Wang ◽  
Jianying Tong ◽  
Jingcheng Xu
Keyword(s):  
Density Functional Theory ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
No Absorption

Functionalization of [Formula: see text] monolayer doped by the transition-metal Fe adatom [Formula: see text]–[Formula: see text] and NO absorption on [Formula: see text]–[Formula: see text] has been investigated computationally using first-principles calculations based on the density functional theory. We found that the system of [Formula: see text]–[Formula: see text] remains a semiconductor, with spin polarization at the Fermi level. However, for the system with absorption of NO molecule on the surface of [Formula: see text]–[Formula: see text] monolayer, its spin polarization is turned over at the Femi level, which provides a promising material for spintronic sensors.

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