Article
Multidisciplinary Sciences
Jiachen Ma, Chen Yang, Qiuhui Li, Shiqi Liu, Linqiang Xu, Shibo Fang, Xiaotian Sun, Ruge Quhe, Feng Pan, Jing Lu
Summary: A thermodynamically and kinetically stable 3D hierarchical carbonaceous nanostructure is constructed and its potential as an anode for sodium-ion batteries is examined. The structure exhibits excellent conductivity and ion transport properties, making it a promising candidate for high-performance SIBs.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Mechanics
S. K. Nevhal, S. Kundalwal
Summary: This study demonstrates the mechanism of strain-induced polarization in defective armchair graphene nanoribbons (AGNRs) using first-principles calculations. The research reveals that polarization can be engineered in graphene by changing the pore/defect symmetry and concentration.
Article
Physics, Multidisciplinary
Rui-Qi Wang, Tian-Min Lei, Yue-Wen Fang
Summary: The rapid interest in low-dimensional materials is due to the need for nanoscale solid-state devices with unique properties. Complex transition metal oxide interface holds promise for electronic and spintronics devices. This study shows metal-insulator and ferromagnetic-antiferromagnetic transitions in monolayer MnO2 sandwiched into SrTiO3-based heterointerface systems through interface engineering. First-principles calculations show that metal-insulator and magnetic transitions in the monolayer MnO2 are independent of capping layer thickness. Monolayer MnO2 exhibits 100% spin-polarized two-dimensional electron gases and robust room temperature magnetism, making it a potential candidate for nanoscale spintronics applications.
Article
Chemistry, Physical
Youzhi Gao, Min Chen, Xuyang Liu, Liangxiao Wei, Ning Hu
Summary: The interaction between carbon nanotubes (CNTs) and graphene oxide (GO) was studied experimentally and computationally. It was found that the addition of GO can effectively improve the dispersibility of CNTs. The epoxy group and hydroxyl group have a significant impact on the dispersibility of CNTs. The dispersion effect of GO on ac-CNT is more pronounced, and the contact area between GO and CNT has a significant influence on the interaction.
SURFACES AND INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Muhammad Ejaz Khan, Qamar Wali, Muhammad Aamir, Yong-Hyun Kim
Summary: By using first-principles density functional theory combined with a non-equilibrium Green's function approach, the electronic structure and transport properties of triangle zigzag hole incorporated single-walled carbon nanotubes (CNTs) were studied. The magnetism in CNTs is induced by the development of quasibound defect states of pi-orbitals at the zigzag edges of the triangle zigzag holes. The defective CNTs exhibited interesting transport properties, and the completely spin-polarized transmission could be controlled by applying an external electric field.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Wei-Kuo Li, Guang-Yu Guo
Summary: The magneto-optical effects of magnetic semiconductors YIG and BIG were thoroughly investigated using density functional theory, revealing significant differences in their MO properties. The calculated MO conductivity of BIG is nearly ten times larger than that of YIG, resulting in a much larger MO effect in BIG. Additionally, it was found that BIG is a single spin semiconductor with significant band splitting due to hybridization of Bi p orbitals with Fe d orbitals.
Article
Chemistry, Physical
Zhihao Li, Xiucai Sun, Xiaoli Sun, Wan-Jian Yin, Zhongfan Liu
Summary: This study investigated the impact of substrate characteristics on the quality of graphene and found that the crystallographic orientation of the metal substrate, such as Cu (100), is crucial for producing high-quality and superclean graphene. The study also identified that low graphene defect density and high nucleation rate on the Cu(100) facet contribute to the suppression of amorphous carbon formation and facilitate rapid graphene synthesis.
Article
Physics, Condensed Matter
Surasree Sadhukhan, Sudipta Kanungo
Summary: This study investigates the influence of transition metal substitution on the electronic structure and magnetization of T-graphene, revealing dominance of antiferromagnetic correlations and the role of hybridization between carbon orbitals and transition metal states. Competing energy scales of electronic correlation, hybridization, and crystal field splitting contribute to the observed non-monotonic nature of magnetization and electronic structure evolution. The study suggests potential applications of T-graphene as a polymorph of graphene for device applications.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Wen-ning Ren, Kuijuan Jin, Er-Jia Guo, Chen Ge, Can Wang, Xiulai Xu, Hongbao Yao, Litong Jiang, Guozhen Yang
Summary: By using first-principles calculations, the study investigates the effects of oxygen substitution on the properties of NaMnF3 under biaxial strain, revealing a transition from an insulating antiferromagnet to a high-temperature half-metallic ferromagnet. The study also suggests that the Curie temperature can be enhanced and potentially reach room temperature by applying tensile strain.
Article
Chemistry, Physical
Hengxing Bao, Hao Tian, Changjie Dai, Xu Li, Yandong Guo, Yurong Yang, Di Wu
Summary: This study investigates the electronic and tunneling transport properties of a two-dimensional ferroelectric/ferromagnetic van der Waals heterostructure through first-principles calculations. The heterostructure exhibits two states that can be switched by reversing the polarization in the indium selenide layer, showing different conducting properties in transport calculations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Yu-Tao Feng, Han-Bing Li, Zhi-Gang Shao
Summary: Through first-principles calculations based on density functional theory, it was found that F-2 can form eight stable adsorption configurations on penta-graphene (PG), divided into physical adsorption and chemical adsorption types. The strong interaction of F-2 adsorbed on PG significantly impacts the electronic properties of PG, making PG a potentially sensitive sensor for F-2. These results provide a new direction for studying the regulation of electronic properties of PG, enhancing its application prospects in electronic devices and photocatalysis.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Dong Young Kim, Ji Hoon Kim, Mochen Li, Suguru Noda, Jungpil Kim, Kwang-Seok Kim, Keun Soo Kim, Cheol-Min Yang
Summary: The controllable pore structures of single-walled and few-walled carbon nanotubes synthesized via fluidized-bed chemical vapor deposition were investigated. It was found that controlling the diameter distribution and alignment degree of the carbon nanotubes can fabricate CNT networks with controllable pore structures, which can lead to high specific surface areas and pore volumes. Additional treatments such as sonication and mixed acid treatment can further increase the specific surface areas of the CNTs, showing potential for developing cost-effective CNT-based structures for applications such as high-performance energy storage materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
D. Mahendiran, P. Murugan
Summary: In this paper, the authors use first-principles density functional theory calculations to show the conversion of AB or Bernal-type stacked armchair and AB' zigzag bilayered SiC nanoribbons into defect-free zigzag and armchair single-walled SiC nanotubes, respectively. The formation of closed nanostructures is facilitated by the establishment of interlayer bonds and the compensation of charges at their edges. The study also reveals the involvement of edge dynamics in the formation of SiCNTs and the feasibility of growing zz-SiCNTs compared to ac-SiCNTs. The dimension-dependent electronic properties of SiCNTs are investigated, showing that both types are semiconducting due to the disappearance of edge states.
Article
Materials Science, Multidisciplinary
Tomohito Tsuru, Mitsuhiro Itakura, Masatake Yamaguchi, Chihiro Watanabe, Hiromi Miura
Summary: By using density functional theory calculations, this study investigated the effect of Al and V solutes on dislocation motion in pure titanium and alpha-titanium alloys. It was found that both Al and V solutes reduce stacking fault energy in the basal plane, while Al solute increases stacking fault energy in the prismatic plane. These solutes facilitate dislocation motion in the basal plane by reducing the energy difference between prismatic and basal cores.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Zhong-Peng Zhou, Ning-Jing Hao, Qian-Kui Zhang, Xiao-Hui Deng, Hui Zhang, Zhen-Kun Tang, Chuan-Jia Tong
Summary: In this paper, the microstructure and electronic properties of metal phthalocyanines (MPc, M = Fe, Co, Ni) supported on single-walled carbon nanotubes (SWCNTs) were systematically investigated using density functional theory (DFT) simulations. The effects of three SWCNTs substrates with different diameters on the catalytic activity were also explored. The results showed that SWCNTs substrate can cause the bending of MPc and the increase of the diameter of the SWCNTs strengthens the adsorption to MPc molecules, which enlarges the N-Metal-N (N-M-N) angles of the MPc structure, leading to improved catalytic activity. The introduction of SWCNTs substrate improves the conductivity of MPc molecules and changes the N-M-N angles of MPc, which in turn optimizes the bonding strength between MPc and oxygen-containing intermediates and improves the catalytic activity. These findings are expected to be employed in more planar molecular complexes catalyzed reactions.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Luiz G. Pimenta Martins, Diego L. Silva, Jesse S. Smith, Ang-Yu Lu, Cong Su, Marek Hempel, Connor Occhialini, Xiang Ji, Ricardo Pablo, Rafael S. Alencar, Alan C. R. Souza, Alysson A. Pinto, Alan B. de Oliveira, Ronaldo J. C. Batista, Tomas Palacios, Mario S. C. Mazzoni, Matheus J. S. Matos, Riccardo Comin, Jing Kong, Luiz G. Cancado
Summary: Researchers successfully compressed few-layer graphene samples in water to form a hard, transparent, sp(3)-containing 2D phase. Raman spectroscopy data showed a similar critical pressure for the new phase and graphene/graphite, as well as a lack of evidence of significant pressure gradients or non-hydrostatic stress components.
Article
Physics, Condensed Matter
L. Craco, S. S. Carara, S. Leoni
Summary: Using GGA + DMFT, we have uncovered the intricate interplay between perpendicular electric field and site-diagonal disorder in the Dirac liquid electronic state of silicene. The derived electronic structure shows promise in explaining how out-of-plane electric field plus moderate disorder can generate marginal Dirac valleys consistent with scanning tunneling spectroscopy of silicene on Ag substrates.
EUROPEAN PHYSICAL JOURNAL B
(2021)
Article
Materials Science, Ceramics
J. N. B. Sales, R. T. da Silva, L. R. S. Lara, S. L. L. M. Ramos, J. S. Soares, T. A. S. Soares, G. Machado, S. M. Manhabosco, A. B. de Oliveira, H. B. de Carvalho, R. J. C. Batista, H. O. Stumpf, T. M. Manhabosco
Summary: Co-, Ni-, and Mn-doped BiFeO3 (BFO) ceramics were synthesized through a solid-state reaction, showing visible-light response. Co- and Ni-doped BFO samples exhibited enhanced ferromagnetic order at room temperature with secondary phases present in minor quantities. Optical spectra revealed two absorption bands and M - H hysteresis loops suggested enhanced ferromagnetism in the Co- and Ni-doped BFO samples.
CERAMICS INTERNATIONAL
(2021)
Article
Engineering, Biomedical
Daniel Nilson Nunes Nicomedes, Laureana Moreira Mota, Rebecca Vasconcellos, Nathanael Vieira Medrado, Michelle de Oliveira, Erika Costa de Alvarenga, Karyne R. C. Juste, Ariete Righi, Sara Matte Manhabosco, Guilherme Jorge Brigolini Silva, Fernando Gabriel S. Araujo, Alan Barros de Oliveira, Ronaldo Junio Campos Batista, Jaqueline dos Santos Soares, Taise Matte Manhabosco
Summary: Talc from soapstone shows promise as a replacement for graphene oxide in reinforcement for hydroxyapatite coatings without compromising properties. The use of electrodeposition on titanium substrate successfully deposited the composite coatings in a low-cost and eco-friendly manner.
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
(2021)
Article
Chemistry, Physical
Juliana A. Goncalves, Osmar F. P. dos Santos, Ronaldo J. C. Batista, Sergio Azevedo
Summary: In this study, first-principles calculations were used to investigate the fluorination of silicon carbide nanosheets. It was found that the Si atoms serve as energetically favorable adsorption sites for F atoms in all cases studied. The relative position of the adsorbed F atoms is determined by the strain caused by the fourfold coordinated Si atoms in the flat SiC nanosheet, with nearest-neighbor Si sites being occupied if the F atoms bind sheet's opposing sides and being away from each other if they are on the same side of the sheet. The electronic and magnetic properties of the fluorinated nanosheets are weakly dependent on the side of the sheet the F atoms bind, but strongly dependent on the relative distance between them.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Gustavo A. Ferrari, Helio Chacham, Alan B. de Oliveira, Matheus J. S. Matos, Ronaldo J. C. Batista, Leonel M. Meireles, Ana Paula M. Barboza, Ive Silvestre, Bernardo R. A. Neves, Rodrigo G. Lacerda
Summary: In this study, the mechanical and adhesion properties of graphene in contact with oleic acid were investigated using a microfluidic channel platform. The presence of oleic acid led to a significant encapsulation effect on graphene, which occurred concurrently with graphene delamination.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Physics, Condensed Matter
Juliana A. Goncalves, Osmar F. P. dos Santos, Ronaldo J. C. Batista, Sergio Azevedo
Summary: This study investigates the optical properties of boron nitride nanoribbons with reconstructed edges using first-principles calculations. The presence of homopolar bonds in the edges allows the nanoribbons to absorb light and have non-null optical conductivity in the low energy range. The stoichiometry and distribution of these homopolar bonds affect the absorption, reflectance, refractive index, and optical conductivity of the nanoribbons, providing the possibility of tuning these properties.
SOLID STATE COMMUNICATIONS
(2022)
Article
Materials Science, Coatings & Films
Ana Barbara Batista, Michael Stanley, Ana Carolina Ferreira de Brito, Rebecca Vasconcellos, Michele Munk, Mario Jose-Bueno, Cristina Godoy, Erika Costa de Alvarenga, Claudia Karina Barbosa de Vasconcelos, Ariete Righi, Edesia M. B. de Sousa, Alan Barros de Oliveira, Ronaldo Junio Campos Batista, Jaqueline dos Santos Soares, Bernardo Ruegger Almeida Neves, Ana Paula Moreira Barbosa, Taise Matte Manhabosco
Summary: Nano-talc was successfully incorporated in the hydroxyapatite matrix through an eco-friendly liquid-phase exfoliation process, and it significantly improves the performance of bioceramic materials, including higher stiffness, reduced friction coefficient and wear damage, as well as corrosion resistance and biocompatibility.
SURFACE & COATINGS TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Caroline S. B. Weber, Aline Tavares, Bruno Bercini de Araujo, Rebeca O. Costa, Taise M. Manhabosco, Bruna B. Postacchini, Andre A. Vieira, Thiago Cazati, Aloir A. Merlo
Summary: This study designed and synthesized two dyes with an alkoxy group as a donor connected to cyanoacrylic acid acceptor/anchoring group bridged by the phenylacetylene unit. The dyes were characterized and their properties were investigated. The results showed that the dyes exhibited thermal instability at high temperatures and fluorescence quenching in the solid state.
Article
Materials Science, Multidisciplinary
Fernando Brandao Rodrigues da Silva, Fernando Gabriel Silva Araujo, Fernando Leopoldo von Kruger, Guilherme Jorge Brigolini Silva, Ronaldo Junio Campos Batista, Taise Matte Manhabosco
Summary: Characterization studies of magnetic tailings from phosphate-rock processing revealed that the main components include hematite/magnetite, ilmenite, and fluorapatite. The particle size of the tailings is smaller than required for sinter feed production, and new stages of comminution and separation are necessary for possible reuse due to low mineral liberation.
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS
(2022)
Article
Chemistry, Applied
Jose Agenor Carvalho Junior, Ana Paula Moreira Barboza, Giovanna Machado, Bernardo R. A. Neves, Alan B. de Oliveira, Ronaldo J. C. Batista, Fernando Gabriel S. Araujo, Jaqueline S. Soares, Taise M. Manhabosco
Summary: This study investigates the physical-chemical influence of nanoparticles on polymer films by producing and characterizing hybrid films with different nanoparticles. The results show that SiO2 and Au nanoparticles do not cause noticeable changes in the oxidation state of the polymer in less acid environments but significantly increase the film's conductivity.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
L. Craco, S. S. Carara
Summary: Using density functional dynamical mean-field theory, researchers demonstrated how electronic interactions can adjust the dispersive band structure to develop atomistic Landau-Fermi liquidness and improve orbital selectivity. This setup provides valuable insights into the principles behind orbital-selective electronic reconstruction at the atomic scale.
