<i>Ab initio</i>study of Ru-terminated and Ru-doped armchair graphene nanoribbons

Sarikavak‐Lisesivdin, B.; Li̇şesi̇vdi̇n, S. B.; Özbay, Ekmel

doi:10.1080/00268976.2012.678905

Cited by 14 publications

(11 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The intrinsic dangling bonds associated with edge carbon atoms are highly unstable and tend to adsorb atoms, 13,[26][27][28][29][30] molecules 13,31,32 or radical groups. 27,29 Some adatom-terminated GNRs, other than the H-terminated one, are predicted to be stable in theoretical calculations, such as K, 27 F, 20,28 O, 19,24 B, 29 Mg, 29 Ru, 33 Te, 34 and transition-metalterminated GNRs (X-GNRs, X: adatoms). 27,29 Some adatom-terminated GNRs, other than the H-terminated one, are predicted to be stable in theoretical calculations, such as K, 27 F, 20,28 O, 19,24 B, 29 Mg, 29 Ru, 33 Te, 34 and transition-metalterminated GNRs (X-GNRs, X: adatoms).…”

Section: Introductionmentioning

confidence: 99%

Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

Lin

Chung

Yang

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations. Adatom arrangements, bond lengths, charge distributions, and energy dispersions are dramatically changed by edge passivation. Elements with an atomic number of less than 20 are classified into three types depending on the optimal geometric structures: planar and non-planar structures, the latter of which are associated with specific arrangements and stacked configurations of adatoms. Especially, the nitrogen passivated nanoribbon is the most stable one with a heptagon-pentagon structure at the edges. The low-lying band structures are drastically varied, exhibiting non-monotonous energy dispersions and adatom-dominated bands. A relationship between energy gaps and ribbon widths no longer exists, and some adatoms further induce a semiconductor-metal transition. All the main characteristics are directly reflected in the density of states, revealing dip structures, plateaus, symmetric peaks, and square-root divergent asymmetric peaks.

show abstract

Section: Introductionmentioning

confidence: 99%

Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

Lin

Chung

Yang

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…In the electronic calculations, the band structure, the density of states (DOS), E b , E f and the total energy (E tot ) were calculated. For each doped structure, the most stable structure was determined with the lowest E b and E f [29,30]. The E b and the E f formulations were calculated by the help of Equations (1)-(3) [31].…”

Section: Methodsmentioning

confidence: 99%