Marcelo Flores

Bio: Marcelo Flores is an academic researcher from Valparaiso University. The author has contributed to research in topics: Solid torus & Trace (linear algebra). The author has an hindex of 9, co-authored 25 publications receiving 374 citations. Previous affiliations of Marcelo Flores include State University of Campinas & Federal University of Ceará.

Graphene to graphane: a theoretical study.

Abstract: Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp3 hybridization) carbon atoms. In an ideal graphane structure C–H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated, using ab initio and reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms' up and down alternating pattern) in graphane-like structures. Our results show that a significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process leading to membrane shrinkage and extensive membrane corrugations. These results also suggest that large domains of perfect graphane-like structures are unlikely to be formed, as H frustrated domains are always present.

Optical absorption and electronic band structure first-principles calculations of α -glycine crystals

Abstract: Light absorption of $\ensuremath{\alpha}$-glycine crystals grown by slow evaporation at room temperature was measured, indicating a $5.11\ifmmode\pm\else\textpm\fi{}0.02\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ energy band gap. Structural, electronic, and optical absorption properties of $\ensuremath{\alpha}$-glycine crystals were obtained by first-principles quantum mechanical calculations using density functional theory within the generalized gradient approximation in order to understand this result. To take into account the contribution of core electrons, ultrasoft and norm-conserving pseudopotentials, as well as an all electron approach were considered to compute the electronic density of states and band structure of $\ensuremath{\alpha}$-glycine crystals. They exhibit three indirect energy band gaps and one direct $\ensuremath{\Gamma}\text{\ensuremath{-}}\ensuremath{\Gamma}$ energy gap around $4.95\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$. The optical absorption related to transitions between the top of the valence band and the bottom of the conduction band involves $\mathrm{O}\phantom{\rule{0.2em}{0ex}}2p$ valence states and $\mathrm{C},\mathrm{O}\phantom{\rule{0.2em}{0ex}}2p$ conduction states, with the carboxyl group contributing significantly to the origin of the energy band gap. The calculated optical absorption is highly dependent on the polarization of the incident radiation due to the spatial arrangement of the dipolar glycine molecules; in the case of a polycrystalline sample, the first-principles calculated optical absorption is in good agreement with the measurement when a rigid energy shift is applied.

Carbon nanotube with square cross-section: An ab initio investigation

Abstract: Recently, Lagos et al. [Nat. Nanotechnol. 4, 149 (2009)] reported the discovery of the smallest possible silver square cross-section nanotube. A natural question is whether similar carbon nanotubes can exist. In this work we report ab initio results for the structural, stability, and electronic properties for such hypothetical structures. Our results show that stable (or at least metastable) structures are possible with metallic properties. They also show that these structures can be obtained by a direct interconversion from SWNT(2,2). Large finite cubanelike oligomers, topologically related to these new tubes, were also investigated.

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

Abstract: Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ and Kwang S. Kim* †Institute of Materials Science, NCSR “Demokritos”, Ag. Paraskevi Attikis, 15310 Athens, Greece ‡Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo naḿ. 2, 166 10 Prague 6, Czech Republic

Properties of graphene: a theoretical perspective

Abstract: The electronic properties of graphene, a two-dimensional crystal of carbon atoms, are exceptionally novel. For instance, the low-energy quasiparticles in graphene behave as massless chiral Dirac fermions which has led to the experimental observation of many interesting effects similar to those predicted in the relativistic regime. Graphene also has immense potential to be a key ingredient of new devices, such as single molecule gas sensors, ballistic transistors and spintronic devices. Bilayer graphene, which consists of two stacked monolayers and where the quasiparticles are massive chiral fermions, has a quadratic low-energy band structure which generates very different scattering properties from those of the monolayer. It also presents the unique property that a tunable band gap can be opened and controlled easily by a top gate. These properties have made bilayer graphene a subject of intense interest. In this review, we provide an in-depth description of the physics of monolayer and bilayer graphene f...

From Conception to Realization: An Historial Account of Graphene and Some Perspectives for Its Future

Abstract: There has been an intense surge in interest in graphene during recent years. However, graphene-like materials derived from graphite oxide were reported in 1962, and related chemical modifications of graphite were described as early as 1840. In this detailed account of the fascinating development of the synthesis and characterization of graphene, we hope to demonstrate that the rich history of graphene chemistry laid the foundation for the exciting research that continues to this day. Important challenges remain, however; many with great technological relevance.

Electronic properties of hydrogenated silicene and germanene

Abstract: The electronic properties of hydrogenated silicene and germanene, so called silicane and germanane, respectively, are investigated using first-principles calculations based on density functional theory. Two different atomic configurations are found to be stable and energetically degenerate. Upon the adsorption of hydrogen, an energy gap opens in silicene and germanene. Their energy gaps are next computed using the HSE hybrid functional as well as the G0W0 many-body perturbation method. These materials are found to be wide band-gap semiconductors, the type of gap in silicane (direct or indirect) depending on its atomic configuration. Germanane is predicted to be a direct-gap material, independent of its atomic configuration, with an average energy gap of about 3.2 eV, this material thus being potentially interesting for optoelectronic applications in the blue/violet spectral range.