scholarly journals DIPEPTIDE ADSORPTION ON Si(100)-2 × 1 ASYMMETRIC SURFACE BY FIRST PRINCIPLES

2010 ◽  
Vol 21 (01) ◽  
pp. 97-106
Author(s):  
ETHEM AKTÜRK ◽  
OĞUZ GÜLSEREN ◽  
HANDAN ARKIN ◽  
TARIK ÇELIK
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Functional Theory ◽  
Surface Sites ◽  
Modify Surface ◽  
Adsorption Energies ◽  
Alanine Dipeptide ◽  
Molecule Surface

The adsorption of alanine dipeptide on a Si (100)-2 × 1 asymmetric surface is studied by using pseudopotential plane wave approach based on Density Functional Theory (DFT). Adsorption energies for different surface sites of various conformations are calculated and the groove site is found to be energetically most favorable. We observed that the molecule-surface interactions might modify surface reconstruction: asymmetric surface dimers reconstruct to asymmetric dimers in opposite directions doubling the surface periodicity, which in turn gives the surface metallic properties.

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

2016 ◽  
Vol 30 (25) ◽  
pp. 1650176 ◽  
Author(s):  
Shuying Zhong ◽  
Fanghua Ning ◽  
Fengya Rao ◽  
Xueling Lei ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ON Au(111) SURFACE

2014 ◽  
Vol 21 (06) ◽  
pp. 1450087 ◽  
Author(s):  
XIAOLIANG FANG ◽  
XIAOLI FAN ◽  
RUNXIN RAN ◽  
PIN XIAO
Keyword(s):  
Density Functional Theory ◽  
Tilt Angle ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Energy Calculation ◽  
Functional Theory ◽  
Calculation Results ◽  
Adsorption Energies ◽  
First Principles Method

The nondissociative and dissociated adsorptions of 4-methylbenzenethiol (4-MBT) and 4-ethylbenzenethiol (4-EBT) on Au (111) surface were studied by applying the first-principles method based on density functional theory. The effects of coverage and vdW interactions on adsorptions were investigated. Adsorption energies and tilt angles of both 4-MBT and 4-EBT decrease with the increase of the coverage, and vdW interactions can affect the adsorption configuration and energy. More importantly, in the case of 4-EBT adsorption, we have studied the effects of ethyl group's orientation on the adsorption configuration and energy. Calculation results show that ethyl group's orientation has little effect on the adsorption energy, but changes the tilt angle by around 7°. Our calculations provide a deeper elucidation of the observed adsorption configuration for 4-EBT on Au (111).

First-Principles Study of the Adsorption of Carboxylic Acid on Cu(111)

2020 ◽  
Vol 985 ◽  
pp. 48-53
Author(s):  
Norio Nunomura ◽  
Jun Yamashita ◽  
Masahiko Hatakeyama ◽  
Satoshi Sunada
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
The Other ◽  
Functional Theory ◽  
Copper Surfaces ◽  
Adsorption Energies ◽  
Stable Structures ◽  
Acetic Acids ◽  
Vdw Interaction

The geometric structure and electronic properties of the adsorption of organic carboxylic acids on the closed-packed Cu(111) surface have been addressed by periodic density functional theory (DFT) calculations. We also have taken into account van der Waals (vdW) interaction by the VdW-DF method. The optimized structures show that formic and acetic acids have stable structures of molecular adsorption in clean copper surfaces. We find that the adsorption energies at 1/16 ML coverage are -0.27, -0.30 and -0.10 eV for formic, acetic, and propionic acid, respectively. On the other hand, in the case of vdW-DF, their adsorption energies increased to -0.63, -0.70 and -0.73 eV.

scholarly journals First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yunmi Huang ◽  
Haijun Luo ◽  
Changkun Dong
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Decomposition Process ◽  
First Principles Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Stable Structures

Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

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