FIRST PRINCIPLES STUDY OF CYTOSINE ADSORPTION ON GRAPHENE

The adsorption of cytosine on graphene surface is studied using density functional theory with local density approximation. The cytosine is physisorbed onto graphene through π–π interaction, with a binding energy around -0.39 eV. Due to the weak interaction, the electronic properties of graphene show little change upon adsorption. The cytosine/graphene interaction can be strongly enhanced by introducing metal atoms. The binding energies increase to -0.60 and -2.31 eV in the presence of Li and Co atoms, respectively. The transport behavior of an electric sensor based on Co -doped graphene shows a sensitivity one order of magnitude higher than that of a similar device using pristine graphene. This work reveals that the sensitivity of graphene-based bio-sensors could be drastically improved by introducing appropriate metal atoms.

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STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OF C20 FULLERENES DOPED TRANSITION METAL ATOMS M@C20 (M = Fe, Co, Ti, V)

International Journal of Modern Physics C ◽

10.1142/s0129183110015968 ◽

2010 ◽

Vol 21 (12) ◽

pp. 1469-1477 ◽

Cited By ~ 5

Author(s):

M. SAMAH ◽

B. BOUGHIDEN

Keyword(s):

Density Functional Theory ◽

Magnetic Moment ◽

Density Functional ◽

Binding Energies ◽

Functional Theory ◽

Magnetic Dipoles ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Semiconductor Behavior ◽

Co Doped

Structures, binding energies, magnetic and electronic properties endohedrally doped C 20 fullerenes by metallic atoms ( Fe , Co , Ti and V ) have been obtained by pseudopotential density functional theory. All M @ C 20, except Co @ C 20, are more stable than the undoped C 20 cage. The magnetic moment values are 1 and 2μB. These values and semiconductor behavior give to these compounds interesting feature in several technological applications. Titanium doped C 20 has a same magnetic moment than the isolated Ti atom. Hybridization process in the Co doped C 20 fullerene is most strong than in other doped cages. Electrical and magnetic dipoles calculated in the iron doped C 20 are very strong compared with other clusters.

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First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.205-206.417 ◽

2013 ◽

Vol 205-206 ◽

pp. 417-421

Author(s):

Tatsunori Yamato ◽

Koji Sueoka ◽

Takahiro Maeta

Keyword(s):

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Binding Energies ◽

Functional Theory ◽

Substitutional Site ◽

Metal Impurities ◽

Metal Atoms ◽

Total Energies ◽

Group 3

The lowest energetic configurations of metal impurities in 4throw (Sc - Zn), 5throw (Y - Cd) and 6throw (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metalMiwith the substitutional dopantDswere obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

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Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study

RSC Advances ◽

10.1039/c6ra04782c ◽

2016 ◽

Vol 6 (61) ◽

pp. 55990-56003 ◽

Cited By ~ 27

Author(s):

Akhtar Hussain ◽

Saif Ullah ◽

M. Arshad Farhan

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Fine Tuning ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Doped Graphene ◽

Molecular Doping ◽

Co Doped

First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.

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Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

RSC Advances ◽

10.1039/c5ra08061d ◽

2015 ◽

Vol 5 (69) ◽

pp. 55762-55773 ◽

Cited By ~ 40

Author(s):

Saif Ullah ◽

Akhtar Hussain ◽

WaqarAdil Syed ◽

Muhammad Adnan Saqlain ◽

Idrees Ahmad ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Co Doping ◽

Structural And Electronic Properties ◽

Doped Graphene ◽

Band Gap Tuning ◽

Co Doped

First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

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A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene

Journal of Nanotechnology ◽

10.1155/2018/2031805 ◽

2018 ◽

Vol 2018 ◽

pp. 1-5 ◽

Cited By ~ 7

Author(s):

Shulin Yang ◽

Zhigao Lan ◽

Huoxi Xu ◽

Gui Lei ◽

Wei Xie ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Pristine Graphene ◽

Functional Theory ◽

Hydrogen Sensing ◽

Sensing Material ◽

Structural And Electronic Properties ◽

Calculation Results ◽

Doped Graphene ◽

Higher Sensitivity

The adsorption of H2 on the pristine and Mo-doped graphene was investigated by density functional theory (DFT) calculations. The structural and electronic properties of H2-graphene systems were studied to understand the interaction between H2 molecule and graphene-based material. Our calculation results showed the pristine graphene was not an ideal sensing material to detect H2 molecule as it ran far away from the pristine graphene surface. Different with pristine graphene, the Mo-doped graphene presented much higher affinities to the H2 molecule. It was found that the placed H2 molecules could stably be chemisorbed on the Mo-doped graphene with high binding energy. The electronic property of Mo-doped graphene was significantly affected by the strong interaction and orbital hybridization between H2 and Mo-doped graphene sheet. The H2 molecule would capture more charges from the doped graphene than the pristine system, indicating the higher sensitivity for the graphene doped with Mo.

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A DFT Study of CO and NO Adsorptions on AlN-, AlP-, and ZnO-doped Graphene Nanosheets

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2015-0612 ◽

2016 ◽

Vol 230 (2) ◽

Cited By ~ 2

Author(s):

Niwat Promthong ◽

Nadtanet Nunthaboot ◽

Wanno Banchob

Keyword(s):

Density Functional ◽

Gas Adsorption ◽

Graphene Nanosheets ◽

Nitrogen Monoxide ◽

Density Functional Theory Calculations ◽

Pristine Graphene ◽

Functional Theory ◽

Co Doping ◽

Doped Graphene ◽

Co Doped

AbstractDensity functional theory calculations were performed to investigate the adsorption abilities of carbon monoxide (CO) and nitrogen monoxide (NO) gas molecules onto pristine graphene nanosheet (GNS), and AlN-, AlP-, and ZnO-doped GNSs. The co-doping of AlN, AlP, and ZnO onto GNS can improve the CO and NO adsorption abilities of GNS. The gas adsorption abilities on the pristine and co-doped GNSs were determined to be, in decreasing order: ZnO-GNS ∼ AlP-GNS > AlN-GNS > pristine GNSs and AlP-GNS > AlN-GNS > ZnO-GNS > pristine GNSs for the adsorptions of CO and NO, respectively. These newly developed co-doped GNSs could be candidates for CO and NO gas storages. The adsorption geometries, adsorption energies, density of states, and charge transfers were also reported.

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Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

RSC Advances ◽

10.1039/c6ra17640b ◽

2016 ◽

Vol 6 (91) ◽

pp. 88392-88402 ◽

Cited By ~ 11

Author(s):

O. Olaniyan ◽

R. E. Mapasha ◽

D. Y. Momodu ◽

M. J. Madito ◽

A. A. Kahleed ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Graphene Sheets ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Doped Graphene ◽

The Stability ◽

Co Doped

First principles density functional theory calculations have been performed to explore the stability, structural and electronic properties of Be and S co-doped graphene sheets.

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Mono- and Bi-Molecular Adsorption of SF6 Decomposition Products on Pt Doped Graphene: A First-Principles Investigation

Applied Sciences ◽

10.3390/app8102010 ◽

2018 ◽

Vol 8 (10) ◽

pp. 2010 ◽

Cited By ~ 2

Author(s):

Yongqian Wu ◽

Shaojian Song ◽

Dachang Chen ◽

Xiaoxing Zhang

Keyword(s):

Single Molecule ◽

First Principles ◽

Density Functional ◽

Energy Gap ◽

Adsorption Parameters ◽

Functional Theory ◽

Decomposition Products ◽

Before And After ◽

Doped Graphene ◽

Sf6 Decomposition

Based on the first-principles of density functional theory, the SF6 decomposition products including single molecule (SO2F2, SOF2, SO2), double homogenous molecules (2SO2F2, 2SOF2, 2SO2) and double hetero molecules (SO2 and SOF2, SO2 and SO2F2, SOF2 and SO2F2) adsorbed on Pt doped graphene were discussed. The adsorption parameters, electron transfer, electronic properties and energy gap was investigated. The adsorption of SO2, SOF2 and SO2F2 on the surface of Pt-doped graphene was a strong chemisorption process. The intensity of chemical interactions between the molecule and the Pt-graphene for the above three molecules was SO2F2 > SOF2 > SO2. The change of energy gap was also studied and according to the value of energy gap, the conductivity of Pt-graphene before and after adsorbing different gas molecules can be evaluated.

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Thermodynamic Properties of CaSiO3 Perovskite at High Pressure and High Temperature

Zeitschrift für Naturforschung A ◽

10.1515/zna-2009-5-615 ◽

2009 ◽

Vol 64 (5-6) ◽

pp. 399-404 ◽

Cited By ~ 1

Author(s):

Zi-Jiang Liu ◽

Xiao-Ming Tan ◽

Yuan Guo ◽

Xiao-Ping Zheng ◽

Wen-Zhao Wu

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

High Pressures ◽

Local Density ◽

Harmonic Approximation ◽

Debye Model ◽

Functional Theory ◽

Casio3 Perovskite ◽

First Time

The thermodynamic properties of tetragonal CaSiO3 perovskite are predicted at high pressures and temperatures using the Debye model for the first time. This model combines the ab initio calculations within local density approximation using pseudopotentials and a plane wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. It is found that the calculated equation of state is in excellent agreement with the observed values at ambient condition. Based on the first-principles study and the Debye model, the thermal properties including the Debye temperature, the heat capacity, the thermal expansion and the entropy are obtained in the whole pressure range from 0 to 150 GPa and temperature range from 0 to 2000 K.

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The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study

Modern Physics Letters B ◽

10.1142/s0217984919500441 ◽

2019 ◽

Vol 33 (04) ◽

pp. 1950044 ◽

Cited By ~ 2

Author(s):

X. Jia ◽

L. An

Keyword(s):

Gas Sensors ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Functional Theory ◽

Adsorption Effect ◽

Charge Densities ◽

Adsorption Of Nitrogen ◽

Doped Graphene ◽

Metal Doped

The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.

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