An ab initio study of the interaction of a single Li atom with single-walled SiGe (6,6) nanotubes and consequences of Jahn–Teller effect

Wanaguru, Prabath; Ray, Asok

doi:10.1007/s11051-014-2318-1

Cited by 6 publications

(3 citation statements)

References 56 publications

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“…It is found that the cross-section of SiC nanotube deforms from circle to ellipse, especially for the s-C and s-Z adsorption sites. These could be caused by Jahn-Teller effect similar to SiGe nanotubes (Wanaguru and Ray 2014). In addition, structural deformation in various ways is also found for other adsorption sites, as shown in Fig.…”

Section: Resultsmentioning

confidence: 77%

Theoretical studies of the lithium atom on the silicon carbide nanotubes

Chen

Wang

et al. 2014

J Nanopart Res

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Based on density functional theory method, we have investigated structural, electronic, and magnetic properties of lithium (Li) atom adsorbed on silicon carbide (SiC) zigzag (9,0) and armchair (5,5) nanotubes. Effective adsorptions are found on both inner-and outer-side of the SiC nanotubes, with adsorption energies ranging from 1.03 to 1.71 eV. Interestingly, we have found that SiC nanotubes exhibit different behaviors with several Li adsorption sites. Li adsorptions on the s-Si and s-H sites of the outer surface and all the five sites of the inner surface in zigzag (9,0) nanotube emerge metallic features, whereas adsorptions on other sides of (9,0) and all sites of armchair (5,5) SiC nanotubes show semiconducting characters. The calculating results also indicate that lithium adsorptions on most sites of SiC nanotubes yield spontaneous magnetization, where net magnetic moment is 1 l B . Additionally, spin density of states, spin density distribution, and charge density difference are also calculated to investigate the electronic and magnetic properties of SiC nanotubes induced by Li adsorption.

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Section: Resultsmentioning

confidence: 77%

Theoretical studies of the lithium atom on the silicon carbide nanotubes

Chen

Wang

et al. 2014

J Nanopart Res

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“…Since computational cost to model a long SiGeNT is highly demanding, we decided to focus our adsorptions on shorter length (∼20 Å) and more prudent SiGeNT type (type III). 30 It is note here that by focusing only on type III SiGe 6 6 NT, 13-15 we will not lose any additional chemical or physical properties.…”

Section: Methodsmentioning

confidence: 99%

Influence of H, H₂, O and O₂ on Armchair SiGe Nanotubes: A Theoretical Study

Wanaguru

Ray

Zhang³

2016

j nanosci nanotechnol

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A systematic, hybrid density functional theory study of interaction between SiGe nanotubes (SiGeNTs) and X (X = H, O, H2 and 02) have been performed using the hybrid functional B3LYP and an all electron 3-21G* basis set implemented in GAUSSIAN 09 suite of software. All possible internal. and external adsorption sites were considered, and it was found that H prefers to move onto top of an atom site while O prefers to incorporate into NT wall by breaking the bonds. Adsorption energies for H is ~2.0 eV and for O it is ~5.0 eV. Controlled adsorption of atomic H and several molecular O give rises to defect density states in the frontier orbital region. H rich adsorptions predict the difference between highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy increase while O rich adsorptions predict the decrease in HOMO-LUMO energy gap. O and O2 adsorptions predict definite ionic bonding character while H atomic adsorptions predict covalent bonding. H2 is very neutral towards the adsorption into SiGeNTs and clealy shows the physisorption adsorption. Considering the all adsorptions, the adsorptions happened within the Si vicinity of the SiGeNT shows the most stable and preferred adsorption region.

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“…Song et al have shown that Si/Ge double-layered nanotube can serve as an anode for lithium ion batteries to enable improvements in structural stability and electrochemical kinetics. Very recently, systematic ab initio studies of a Li atom and four types of SiGe (6,6) nanotubes of lengths about 20 Å have been carried out by Wanaguru and Ray to explore SiGeNT’s viability as anode material in Li-ion batteries. Following the importance of SiGeNTs as materials for devices, we urge to investigate the electronic properties of zigzag SiGeNTs and devices.…”

Section: Introductionmentioning

confidence: 99%

Electronic-Transport Properties of Single-Walled Zigzag SiGe Nanotubes

Samanta

Das

2014

J. Phys. Chem. C

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Electronic-transport properties of zigzag singlewalled SiGe nanotubes of four different chiralities are studied by using density functional theory combined with nonequilibrium Green's function formalism. Band structures of (n,0) SiGeNTs (n = 4−7) are computed using 1 × 1 × 100 kpoint sampling. Transmission coefficients of these devices are estimated at various positive and negative bias voltages within ±2.0 V. The (4,0) SiGeNT shows metallic character, while the high-chiral (7,0) nanotube is expected to be of the semiconducting type. The current−voltage (I−V) curves of these systems are constructed for different bias voltages. Except (6,0) nanotube, all SiGe nanotubes show negative differential resistance, which is explained from the appearance or disappearance of transmission peaks within the bias window. The dependence of the length of the central region on the I−V characteristic has been tested on (4,0) SiGeNT using three-and four-cell tubes. As the length of the central region increases, the peak-to-valley ratio of the I−V curve increases from 1.92 to 5.32; however, the nature of the curves remains almost the same. The rectifying performances of these devices are investigated by calculating the rectification ratio (I + /I − ).

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An ab initio study of the interaction of a single Li atom with single-walled SiGe (6,6) nanotubes and consequences of Jahn–Teller effect

Cited by 6 publications

References 56 publications

Theoretical studies of the lithium atom on the silicon carbide nanotubes

Theoretical studies of the lithium atom on the silicon carbide nanotubes

Influence of H, H₂, O and O₂ on Armchair SiGe Nanotubes: A Theoretical Study

Electronic-Transport Properties of Single-Walled Zigzag SiGe Nanotubes

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An ab initio study of the interaction of a single Li atom with single-walled SiGe (6,6) nanotubes and consequences of Jahn–Teller effect

Cited by 6 publications

References 56 publications

Theoretical studies of the lithium atom on the silicon carbide nanotubes

Theoretical studies of the lithium atom on the silicon carbide nanotubes

Influence of H, H2, O and O2 on Armchair SiGe Nanotubes: A Theoretical Study

Electronic-Transport Properties of Single-Walled Zigzag SiGe Nanotubes

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Product

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Influence of H, H₂, O and O₂ on Armchair SiGe Nanotubes: A Theoretical Study