Theoretical analysis: Electronic and optical properties of gold-silicon nanoalloy clusters

Ranjan, Prabhat; Kumar, Ajay; Chakraborty, Tanmoy

doi:10.1016/j.matpr.2016.04.043

Cited by 15 publications

(8 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus, the molecular structures of rGO 1H-E (armchair; E gap = 1.503 eV) and 2H1e-LCL (zigzag; E gap = 2.052 eV) exhibit the highest band gap energy, and the molecular structures of rGO 2H-LL (armchair; E gap = 0.326 eV) and 2H-LL (zigzag; E gap = 0.469 eV) exhibit the lowest band gap energy. Therefore, the 1H-E armchair structures and 2H1e-LCL zigzag are the molecules least likely to respond against any external disturbance, 31 which generates low reactivity in the system, as expected; whereas, the 2H-LL armchair and zigzag structures exhibit the greatest softness and the greatest reactivity.…”

Section: ■ Computational Detailsmentioning

confidence: 59%

Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory

et al. 2022

View full text Add to dashboard Cite

In this research, we perform a theoretical interpretation of molecular and electronic properties of reduced graphene oxide (rGO) nanoflakes through the density functional theory. Here, two pristine graphene nanoflake systems were passivated by hydrogen atoms at their edges, armchair (C58H20) and zigzag (C54H20); besides, we implemented 12 rGO systems with a range of low oxide coverage (1, 3, and 4%). Computational calculations were carried out employing the functional hybrid B3LYP and the basis 6-31G(d, p) and 6-311G(d, p) levels of theory. We brought the proposed molecular structures to a stable minimum. We determined the global reactivity descriptors through chemical potential, hardness, softness, and index of electrophilicity. Besides, the maps of electrostatic potential were generated. We found that the hydroxyl and epoxy functional groups dope the graphene molecule in p-type and n-type forms, respectively. In addition, we could attribute the increases of the oxide coverage and the chemical potential to the softness of the molecule. These results suggest that structures with this type of doping can help in developing advanced electronics of sensors and devices.

show abstract

Section: ■ Computational Detailsmentioning

confidence: 59%

Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Zeng et al [ 57 ] report Au–Au distances of 2.76–3.62 Å in

{Au}_{40}

and

{Au}_{52}

clusters. A computational analysis of the nano‐alloy clusters of

{Au}_{n} Si

for n = 1–8 by Ranjan et al [ 58 ] finds bond lengths as follows: Au–Au of 2.48 Å, Au–Si of 2.36 Å, and Si–Si of 2.36 Å. The nearest neighbor distance in liquid Au is about 2.72 Å at 1150 °C.…”

Section: Resultsmentioning

confidence: 99%

Structural Properties of Nanometer‐Sized Gold Nanoparticles on a Silicon Substrate

Pussi

Barbiellini

Ohara

et al. 2022

Physica Status Solidi (b)

View full text Add to dashboard Cite

Properties of gold nanoparticles (Au NPs) supported on Si substrates, which have been the focus of recent attention, depend sensitively on the size, structure, and coordination of Au NPs as well as on the processes of interdiffusion and chemical bonding at the Au–Si interface. There is a great need, therefore, for developing structural techniques capable of imaging such nanosystems in atomic detail. Here, it is discussed how the atomic structure of nanometer‐sized Au NPs deposited on a silicon surface can be determined by using high‐energy X‐ray diffraction measurements in combination with an analysis based on atomic‐pair‐distribution functions and advanced reverse Monte Carlo methods. This approach delivers simple and incisive pictures of the structure of Au clusters on Si and reveals direct structural evidence for the emergence of a Au‐silicide interface following room temperature deposition of Au NPs on Si. This study will contribute to designing Au/Si nanostructures with desirable properties.

show abstract

“…Apart from the fundamental understanding of quantum effects such as the finite-size effect, the interest in Si\\Au clusters is primarily based on their applications such as molecular electronic devices, catalyst, gas sensors, etc. [28][29][30][31][32][33][34][35][36][37][38][39][40][41]. There are three main approaches to constructing these clusters: (i) Au doped Si clusters [28][29][30][31][32]: the Au doping process can stabilize particular structures (such as a fullerene-like cage) of Si clusters and lead to unusual properties, such as size selectivity, different charge transfer, large HOMO−LUMO gaps.…”

Section: Introductionmentioning

confidence: 99%

“…(ii) Si doped Au clusters [33][34][35][36][37]: the structures of Au clusters can be changed significantly, and the reactivity and catalytic activity of Au clusters affected by Si dop-ing [37]. (iii) mixed Si\\Au clusters [38][39][40][41], where very recently, Guo et al have predicted a very stable configuration of Si12Au20 cluster [41] using electronic structure methods. The stability of Si12Au20 cluster is verified by vibrational frequency analysis, molecular dynamics simu-lations, and electronic properties such as HOMO-LUMO gap [41].…”

Section: Introductionmentioning

confidence: 99%

Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study

Yong

Zhou

et al. 2019

Journal of Molecular Liquids

View full text Add to dashboard Cite

Using density functional theory (DFT) calculations, we investigated the adsorption of NH3, NO, CH4, CO2, H2, N2, H2O, and O2 molecules on the (hydrogenated) Si12Au20 cluster with the aim of finding a promising molecular sensor for NH3 and NO detection. The Si12Au20 cluster could be a disposable molecular sensor for NH3 and NO because of its long recovery time (over 3 h). To improve the recovery time, we considered the hydrogenation of Si atoms in the Si12Au20 cluster to reduce the strength of the adsorption of NH3 and NO. The vibrational frequency analysis, molecular dynamics simulations and electronic properties show that the H12Si12Au20 (HSA) structure is highly stable. NH3 and NO are chemisorbed on HSA with moderate adsorption energies and evident charge transfer , while the other molecules are all physiosorbed on HSA. Our results show that the electrical conductivities of HSA will change dramatically due to the adsorption of NH3 and NO molecules. The recovery time of HSA is predicted to be very short at 300 K. To have a comprehensive comparison with the above results, we also considered different coverages of NO or NH3 molecules adsorbed on HSA, and the adsorption of NO and NH3 on the Au32 and Si32 clusters. We found that Au32 and Si32 clusters are not suitable for NO and NH3 detection. We predict that HSA should be a promising gas sensor with high performance for NH3 and NO detection at low coverage for future experimental validation.

show abstract

Theoretical analysis: Electronic and optical properties of gold-silicon nanoalloy clusters

Cited by 15 publications

References 52 publications

Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory

Exploring Molecular and Electronic Property Predictions of Reduced Graphene Oxide Nanoflakes via Density Functional Theory

Structural Properties of Nanometer‐Sized Gold Nanoparticles on a Silicon Substrate

Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study

Contact Info

Product

Resources

About