Preference for a propellane motif in pure silicon nanosheets

Marutheeswaran, S.; Pancharatna, Pattath D.; Balakrishnarajan, Musiri M.

doi:10.1039/c4cp01286k

Cited by 12 publications

(10 citation statements)

References 45 publications

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“…They have shown that formation of the 3×3 structure on Ag(111) substrate was energetically favorable, but sending more Si atoms on top of this already formed 3×3 structure would transform it to a √ 3 × √ 3 structure through formation of dumbbell units. The dumbbell units were formed spontaneously whereby a new-coming Si atom would push one of the silicene atoms down and make the same connections itself on the top (Kaltsas and Tsetseris, 2013;Marutheeswaran et al, 2014). It is energetically favorable for dumbbell units to arrange themselves in a √ 3 × √ 3 honeycomb lattice and to shrink the lattice constant down to 0.64 nm which is exactly what was measured in experiments.…”

Section: A Brief History Of Silicenesupporting

confidence: 67%

Introduction to the Physics of Silicene and other 2D Materials

Cahangirov,

Sahin,

Lay

et al. 2018

Preprint

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Section: A Brief History Of Silicenesupporting

confidence: 67%

Introduction to the Physics of Silicene and other 2D Materials

Cahangirov,

Sahin,

Lay

et al. 2018

Preprint

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“…They have shown that formation of the 3 3 structure on Ag(111) substrate was energetically favorable, but sending more Si atoms on top of this already formed 3 3 structure would transform it to a p 3 p 3 structure through formation of dumbbell units. The dumbbell units were formed spontaneously whereby a new-coming Si atom would push one of the silicene atoms down and make the same connections itself on the top (Kaltsas and Tsetseris 2013;Özçelik and Ciraci 2013;Marutheeswaran et al 2014). It is energetically favorable for dumbbell units to arrange themselves in a p 3 p 3 honeycomb lattice and to shrink the lattice constant down to 0.64 nm which is exactly what was measured in experiments.…”

supporting

confidence: 68%

A Brief History of Silicene

Cahangirov

Şahin

Lay

et al. 2016

Lecture Notes in Physics

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Research on silicene shows a fast and steady growth that has increased our tool-box of novel 2D materials with exceptional potential applications in materials science. Especially after the experimental synthesis of silicene on substrates in 2012 has attracted substantial interest from both theoretical and experimental community. Every day, new people from various disciplines join this rapidly growing field. The aim of this book is to serve as a fast entry to the field these newcomers and as a long-living reference to the growing community. To achieve this goal, the book is designed to emphasize the most crucial developments from both theoretical and experimental points of view since the start of the silicene field with the first theoretical paper proposing the structure of silicene. We provide the general concepts and ideas such that the book is accessible to everybody from graduate students to senior researchers and we refer the reader interested in the details to the relevant literature. In the next paragraphs, we present a brief history of silicene where we highlight, in the chronological order, the important works that shaped our understanding of silicene.The atomic and electronic structure of the materials that we now call silicene and germanene was investigated for the first time by Takeda and Shiraishi, a decade before graphene was obtained by exfoliation from the parent graphite crystal (Takeda and Shiraishi 1994). Using density functional theory (DFT) (Hohenberg and Kohn 1964), they have shown that it is energetically favorable for silicene and germanene to become buckled instead of staying planar, as carbon atoms do in the case of graphene. The band structure of silicene was also reported but there was no emphasis on the linear crossing at the Fermi level, namely the Dirac cone. This visionary paper was ignored for almost a decade for two main reasons. First, there was a common belief that these two-dimensional (2D) materials cannot exist in nature (Peierls 1934;Landau 1937;Mermin 1968). Second, it was hard to believe that silicon could acquire an sp 2 -like hybridization because it always preferred sp 3 hybridization (Fagan et al. 2000).

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“…Their topology is given in Chart 2 along with 2D space symmetry, conjugate directions, and important optimized interatomic distances. Though graphene oxide is not a monatomic 2D sheet, the 2D space symmetry is assigned for the idealized 2D sheet 32,33 to discriminate the environment of the epoxides succinctly. The other important geometrical parameters such as C−O bond S1).…”

Section: ■ Isomeric Sheets Of C 2 Omentioning

confidence: 99%

Nature of Interactions between Epoxides in Graphene Oxide

2019

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Graphene oxide exhibits extensive disorder with a multitude of functional groups and holes making its structure an abstract concept. Multiple structural models make it a dark horse and hamper its utility despite its synthetic ease, maneuverability, and promising applications. Here we probe the impact of the epoxidation process, which is arguably the first kinetic step in graphene oxidation, to identify the induced vulnerabilities of its backbone and to cognize possible pathways for further oxidation. Probing the topological and geometrical variations in the distribution of epoxide on the graphene lattice, we find that the conformational entropy, driven by the combinatorial growth of isomers, aids and abets disorder. Graph theoretical enumeration gives 16 distinct epoxide environments within symmetrically equivalent epoxides. Their stability is primarily influenced by the steric repulsion between the oxygen lone pairs and overlap compatibility of the interepoxy C–C bond. Avoiding steric repulsion either by topology or by equatorial splaying of oxygens leads to stability, without which the network is weakened either by elongation of C–C bonds or by axial splaying of oxygens leading to uneven C–O bonds. The proposed unzipping of the underlying epoxy C–C bond through the cooperativity of strain from three-membered rings and conjugative stabilization from residual sp2 character are found to be incongruous. With an improved bonding model of epoxide, we account for the observed variations in C–C bond lengths and energetics of epoxides in different environments that facilitate strategic mechanistic control for further oxidation.

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Preference for a propellane motif in pure silicon nanosheets

Cited by 12 publications

References 45 publications

Introduction to the Physics of Silicene and other 2D Materials

Introduction to the Physics of Silicene and other 2D Materials

A Brief History of Silicene

Nature of Interactions between Epoxides in Graphene Oxide

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