First-principles study of the IVA group atoms adsorption on graphene

Gao, Heng; Zhou, Jian; Lu, Ming‐Hui; Fa, Wei; Chen, Yanfeng

doi:10.1063/1.3437640

Cited by 38 publications

(14 citation statements)

References 50 publications

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“…We construct a cubic supercell of length 10 Å with a single CO molecule inside. 18 And we have implemented the spin-polarized DFT calculation with the same force and energy convergence precision to the adsorption systems, and only the Gamma point is sampled in its Brillouin zone.…”

Section: Modeling and Computational Detailsmentioning

confidence: 99%

Adsorption of CO molecules on doped graphene: A first-principles study

et al. 2016

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As a typical kinds of toxic gases, CO plays an important role in environmental monitoring, control of chemical processes, space missions, agricultural and medical applications. Graphene is considered a potential candidate of gases sensor, so the adsorption of CO molecules on various graphene, including pristine graphene, Nitrogen-doped graphene (N-doped graphene) and Aluminum-doped graphene (Al-doped graphene), are studied by using first-principles calculations. The optimal configurations, adsorption energies, charge transfer, and electronic properties including band structures, density of states and differential charge density are obtained. The adsorption energies of CO molecules on pristine graphene and N-doped graphene are −0.01 eV, and −0.03 eV, respectively. In comparison, the adsorption energy of CO on Al-doped graphene is much larger, −2.69 eV. Our results also show that there occurs a large amount of charge transfer between CO molecules and graphene sheet after the adsorption, which suggests Al-doped graphene is more sensitive to the adsorption of CO than pristine graphene and N-doped graphene. Therefore, the sensitivity of gases on graphene can be drastically improved by introducing the suitable dopants.

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Section: Modeling and Computational Detailsmentioning

confidence: 99%

Adsorption of CO molecules on doped graphene: A first-principles study

et al. 2016

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“…130 For the adsorption of single Si atom on the graphene support, the most favorable site is found to be bridge (B), while the center of hexagon (H) is the least stable for Si adsorption, which agrees well with the trends, observed for Si and Ge in the recent studies. 131,132 The consistency of the above results with existing literature supports the validity of our model and chosen pseudopotentials.…”

Section: Single Si Atom Adsorption On Cntsupporting

confidence: 87%

First principles study on silicon nanostructures as potential anode materials for Li-ion batteries

Kulish¹

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“…The exact parametrizations for specific impurity types can be found by comparison to ab initio studies of single impurities adsorbed onto a graphene sheet, which have been performed for a wide range of impurity species with different adsorption configurations. [31][32][33][46][47][48][49][50][51][52]…”

Section: Methodsmentioning

confidence: 99%

RKKY interaction between adsorbed magnetic impurities in graphene: Symmetry and strain effects

et al. 2013

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The growing interest in carbon-based spintronics has stimulated a number of recent theoretical studies on the RKKY interaction in graphene, with the aim of determining the most energetically favourable alignments between embedded magnetic moments. The RKKY interaction in undoped graphene decays faster than expected for conventional two-dimensional materials and recent studies suggest that the adsorption configurations favoured by many transition-metal impurities may lead to even shorter ranged decays and possible sign-changing oscillations. Here we show that these features emerge in a mathematically transparent manner when the symmetry of the configurations is included in the calculation. Furthermore, we show that by breaking the symmetry of the graphene lattice, via uniaxial strain, the decay rate, and hence the range, of the RKKY interaction can be significantly altered. Our results suggest that magnetic interactions between adsorbed impurities in graphene can be manipulated by careful strain engineering of such systems.

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First-principles study of the IVA group atoms adsorption on graphene

Cited by 38 publications

References 50 publications

Adsorption of CO molecules on doped graphene: A first-principles study

Adsorption of CO molecules on doped graphene: A first-principles study

First principles study on silicon nanostructures as potential anode materials for Li-ion batteries

RKKY interaction between adsorbed magnetic impurities in graphene: Symmetry and strain effects

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