Novel octa-graphene-like structures based on GaP and GaAs.

CONTEXT: The discovery of graphene gave way to the search for new two-dimensional structures. In this regard, octa-graphene is a carbon allotrope consisting of 4- and 8-membered rings in a single planar sheet, drawing the research community's attention to study their inorganic analogs. Considering the promising properties of octa-graphene-like structures and the role of GaAs and GaP in semiconductor physics, this study aims to propose, for the first time, two novel inorganics buckled nanosheets based on the octa-graphene structure, the octa-GaAs and octa-GaP. This work investigated the structural, electronic, and vibrational properties of these novel octa-graphene-based materials. The octa-GaP and octa-GaAs have an indirect band gap transition with a valence band maximum between M and Г points and a conduction band minimum at Г point with energy of 3.05 eV and 2.56 eV, respectively. The QTAIMC analysis indicates that both structures have incipient covalent in their bonds. The vibrational analysis demonstrates the occurrence of ΓRaman = 6Ag + 6Bg and ΓRaman = 12A' + 12B″ for octa-GaP and octa-GaAs, respectively. The symmetry reduction of octa-GaAs leads to activating inactive modes observed in the octa-GaP structure. The frontier crystalline orbitals are composed by Ga(px) and P(py and pz) orbitals for octa-GaP and Ga(px and py) and As(s, py, and pz) for octa-GaAs in the valence bands while in the conduction bands by Ga(py, pz, and s) for both compounds and P(px and pz) and As(py). The phonon bands demonstrate the absence of the negative frequency modes and the structural stability of these new nanosheets. This report aims to reveal the fundamental properties of both newfound materials for stimulating experimental research groups in the search for synthesis routes to obtain this structure. METHODS: This work used the DFT/B3LYP approach implemented in the CRYSTAL17 computational package. Ga, As, and P atomic centers were described by triple-zeta valence with polarization (TZVP) basis set. The vibrational analysis was carried out via coupled-perturbed Hartree-Fock/Kohn Sham (CPHF/KS) method, and the chemical bonds were evaluated via the quantum theory of atoms in molecules and crystals (QTAIMC).

Pelvic and hind limb musculature of Staurikosaurus pricei (Dinosauria: Saurischia).

The study of pelvic and hind limb bones and muscles in basal dinosaurs is important for understanding the early evolution of bipedal locomotion in the group. The use of data from both extant and extinct taxa placed into a phylogenetic context allowed to make well-supported inferences concerning most of the hind limb musculature of the basal saurischian Staurikosaurus pricei Colbert, 1970 (Santa Maria Formation, Late Triassic of Rio Grande do Sul, Brazil). Two large concavities in the lateral surface of the ilium represent the origin of the muscles iliotrochantericus caudalis plus iliofemoralis externus (in the anterior concavity) and iliofibularis (in the posterior concavity). Muscle ambiens has only one head and originates from the pubic tubercle. The origin of puboischiofemoralis internus 1 possibly corresponds to a fossa in the ventral margin of the pré-acetabular iliac process. This could represent an intermediate stage prior to the origin of a true pré-acetabular fossa. Muscles caudofemorales longus et brevis were likely well developed, and Staurikosaurus is unique in bearing a posteriorly projected surface for the origin of caudofemoralis brevis.

A new dinosaur (Theropoda, Spinosauridae) from the Cretaceous (Cenomanian) Alcântara Formation, Cajual Island, Brazil.

A new spinosaurid taxon, Oxalaia quilombensis gen. et sp. nov., is described based on the anterior part of a snout and a fragment of a maxilla. These specimens were collected at the Laje do Coringa site, Late Cretaceous (Cenomanian) of the São Luis Basin. Unlike Cristatusaurus and Suchomimus, Oxalaia quilombensis lacks serrations on the teeth. The new species differs from Angaturama limai by having the anterior part of the premaxillae more expanded and by lacking a sagittal premaxillary crest. It further differs from Spinosaurus cf. S. aegyptiacus and the Algerian spinosaurid by the rounder shape of the terminal expansion. Furthermore, xalaia quilobensis has one functional tooth followed by two replacement teeth, a feature not previously observed in theropods. Oxalaia quilombensis appears to be more closely related to the spinosaurids found in North Africa than to the Brazilian members of this clade and thus further increases the diversity of these enigmatic predatory dinosaurs in this country.

On a new peirosaurid crocodyliform from the Upper Cretaceous, Bauru Group, southeastern Brazil.

A new crocodyliform from the Upper Cretaceous (Campanian-Maastrichtian) Presidente Prudente Formation of the Bauru Group is described based on two almost complete skulls and mandibles. The material comes from the "Tartaruguito" site, situated at an old railroad between the cities of Pirapozinho and Presidente Prudente, state of São Paulo, Brazil. The new species, Pepesuchus deiseae gen. et sp. nov., is classified in the clade Peirosauridae on the basis of three synapomorphies: the presence of five premaxillary teeth, the anterior two premaxillary alveoli nearly confluent, and the oval cross-section of the jugal along the lower temporal bar. The new taxon increases the outstanding crocodyliform diversity of the Bauru Group, particularly of the Peirosauridae, which might turn out to be one of the most representative clades of gondwanan mesoeucrocodylians.

Recovering missing data: estimating position and size of caudal vertebrae in Staurikosaurus pricei Colbert, 1970

Missing data is a common problem in paleontology. It makes it difficult to reconstruct extinct taxa accurately and restrains the inclusion of some taxa on comparative and biomechanical studies. Particularly, estimating the position of vertebrae on incomplete series is often non-empirical and does not allow precise estimation of missing parts. In this work we present a method for calculating the position of preserved middle sequences of caudal vertebrae in the saurischian dinosaur Staurikosaurus pricei, based on the length and height of preserved anterior and posterior caudal vertebral centra. Regression equations were used to estimate these dimensions for middle vertebrae and, consequently, to assess the position of the preserved middle sequences. It also allowed estimating these dimensions for non-preserved vertebrae. Results indicate that the preserved caudal vertebrae of Staurikosaurus may correspond to positions 1-3, 5, 7, 14-19/15-20, 24-25/25-26, and 29-47, and that at least 25 vertebrae had transverse processes. Total length of the tail was estimated in 134 cm and total body length was 220-225 cm.

Dados lacunares são um problema comum na paleontologia. Eles dificultam a reconstrução acurada de táxons extintos e limitam a inclusão de alguns táxons em estudos comparativose biomecânicos. Particularmente, estimar a posição de vértebras em séries incompletas tem sido feito com base em métodos não empíricos que não permitem estimar corretamente as partes ausentes. Neste trabalho apresentamos uma metodologia que permite estimar a posição de sequências médias preservadas de vértebras caudais no dinossauro saurísquio Staurikosaurus pricei, com base no comprimento e altura dos centros das vértebras anteriores e posteriores preservadas. Equações de regressão foram usadas para estimar essas dimensões para as vértebras médias e, consequentemente, para posicionar as sequências médias preservadas e para estimar o tamanho das vértebras não preservadas. Os resultados indicam que as vértebras caudais preservadas de Staurikosaurus corresponderiam às posições 1-3, 5, 7, 14-19/15-20, 24-25/25-26 e 29-47, e que pelo menos 25 vértebras possuíam processos transversos. O comprimento total da cauda foi estimado em 134 cm e o comprimento total do corpo em 220-225 cm.

Pelvic and hind limb musculature of Staurikosaurus pricei (Dinosauria: Saurischia)

The study of pelvic and hind limb bones and muscles in basal dinosaurs is important for understanding the early evolution of bipedal locomotion in the group. The use of data from both extant and extinct taxa placed into a phylogenetic context allowed to make well-supported inferences concerning most of the hind limb musculature of the basal saurischian Staurikosaurus pricei Colbert, 1970 (Santa Maria Formation, Late Triassic of Rio Grande do Sul, Brazil). Two large concavities in the lateral surface of the ilium represent the origin of the muscles iliotrochantericus caudalis plus iliofemoralis externus (in the anterior concavity) and iliofibularis (in the posterior concavity). Muscle ambiens has only one head and originates from the pubic tubercle. The origin of puboischiofemoralis internus 1 possibly corresponds to a fossa in the ventral margin of the pré-acetabular iliac process. This could represent an intermediate stage prior to the origin of a true pré-acetabular fossa. Muscles caudofemorales longus et brevis were likely well developed, and Staurikosaurus is unique in bearing a posteriorly projected surface for the origin of caudofemoralis brevis.

O estudo da musculatura pelvica e do membro posterior em dinossauros basais e importante para entender a evolução inicial do bipedalismo em dinossauros Saurischia. Empregando uma metodologia que tem como base dados obtidos a partir de taxons viventes e extintos posicionados em um contexto filogenetico, foi possivel fazer inferencias bem suportadas relativas a maior parte dos musculos do membro posterior do dinossauro Saurischia basal Staurikosaurus pricei Colbert, 1970 (Formação Santa Maria, Triassico Superior do Rio Grande do Sul, Brasil). Duas grandes concavidades na superficie lateral do ilio correspondem a origem dos musculos iliotrochantericus caudalis e iliofeoralis externus (compartilhando a concavidade anterior) e para o musculo iliofibularis (na concavidade posterior). O musculo ambiens apresenta apenas um ramo que se origina no tuberculo pubico. A origem provavel do musculo puboischiofemoralis internus 1 esta localizada numa fossa na margem ventral do processo pré-acetabular do ilio, representando um estagio anterior a formacão da verdadeira fossa pré-acetabular. Os musculos caudofemorales longus et brevis sao bem desenvolvidos e Staurikosaurus e unico por apresentar a superficie de origem do musculo caudofeoralis brevis projetada e expandida posteriormente.

A new dinosaur (Theropoda, Spinosauridae) from the Cretaceous (Cenomanian) Alcântara Formation, Cajual Island, Brazil

A new spinosaurid taxon, Oxalaia quilombensis gen. et sp. nov., is described based on the anterior part of a snout and a fragment of a maxilla. These specimens were collected at the Laje do Coringa site, Late Cretaceous (Cenomanian) of the São Luis Basin. Unlike Cristatusaurus and Suchomimus, Oxalaia quilombensis lacks serrations on the teeth. The new species differs from Angaturama limai by having the anterior part of the premaxillae more expanded and by lacking a sagittal premaxillary crest. It further differs from Spinosaurus cf. S. aegyptiacus and the Algerian spinosaurid by the rounder shape of the terminal expansion. Furthermore, xalaia quilobensis has one functional tooth followed by two replacement teeth, a feature not previously observed in theropods. Oxalaia quilombensis appears to be more closely related to the spinosaurids found in North Africa than to the Brazilian members of this clade and thus further increases the diversity of these enigmatic predatory dinosaurs in this country.

Um novo espinossaurideo, Oxalaia quilombensis gen. et sp. nov., e descrito com base na parte anterior de um rostro e de um fragmento da maxila. Os especimes sao procedentes do deposito Laje do Coringa, formado durante o Cretacéo Superior (Cenomaniano) da Bacia de São Luis. Ao contrario de Cristatusaurus e Suchoius, xalaia quilobensis nao possui dentes serrilhados. A nova especie difere de Angaturama limai pela ausencia de crista sagital e por possuir a região do rostro mais expandida. Tambem difere de Spinosaurus cf. S. aegyptiacus e do espinossaurideo da Argelia pelo rostro mais arredondado. Além disso, Oxalaia quilombensis possui dois dentes de substituição no terceiro par de dentes pre-maxilares, uma feição até então desconhecida em teropodes. Oxalaia quilombensis esta aparentemente mais proximamente relacionado aos espinossaurideos da regiao norte da frica do que as formas brasileiras e aumenta a diversidade deste grupo enigmatico de dinossauros predadores no pais.

On a new peirosaurid crocodyliform from the Upper Cretaceous, Bauru Group, southeastern Brazil

A new crocodyliform from the Upper Cretaceous (Campanian-Maastrichtian) Presidente Prudente Formation of the Bauru Group is described based on two almost complete skulls and mandibles. The material comes from the "Tartaruguito" site, situated at an old railroad between the cities of Pirapozinho and Presidente Prudente, state of São Paulo, Brazil. The new species, Pepesuchus deiseae gen. et sp. nov., is classified in the clade Peirosauridae on the basis of three synapomorphies: the presence of five premaxillary teeth, the anterior two premaxillary alveoli nearly confluent, and the oval cross-section of the jugal along the lower temporal bar. The new taxon increases the outstanding crocodyliform diversity of the Bauru Group, particularly of the Peirosauridae, which might turn out to be one of the most representative clades of gondwanan mesoeucrocodylians.

Um novo crocodilomorfo da Formação Presidente Prudente, Cretáceo Superior (Campaniano-Maastrichtiano) do Grupo Bauru é descrito com base em dois exemplares, consistindo de crânio e mandíbulas quase completos. O material é procedente da localidade conhecida como "Tartaruguito", situada em um antigo ramal ferroviário que ligava as cidades de Pirapozinho e Presidente Prudente, Estado de São Paulo, Brasil. A nova espécie, denominada de Pepesuchus deiseae gen. et sp. nov., é classificada no clado Peirosauridae, com base em três sinapomorfias: presença de cinco dentes pré-maxilares, os dois primeiros alvéolos da pré-maxila quase confluentes e a secção transversal do jugal ao longo da barra temporal inferior oval. O novo táxon aumenta a marcante diversidade de crocodiliformes do Grupo Bauru e dos Peirosauridae, que poderá vir a ser um dos clados mais representativos de mesoeucrocodilianos gondwânicos.

Recovering missing data: estimating position and size of caudal vertebrae in Staurikosaurus pricei Colbert, 1970.

Missing data is a common problem in paleontology. It makes it difficult to reconstruct extinct taxa accurately and restrains the inclusion of some taxa on comparative and biomechanical studies. Particularly, estimating the position of vertebrae on incomplete series is often non-empirical and does not allow precise estimation of missing parts. In this work we present a method for calculating the position of preserved middle sequences of caudal vertebrae in the saurischian dinosaur Staurikosaurus pricei, based on the length and height of preserved anterior and posterior caudal vertebral centra. Regression equations were used to estimate these dimensions for middle vertebrae and, consequently, to assess the position of the preserved middle sequences. It also allowed estimating these dimensions for non-preserved vertebrae. Results indicate that the preserved caudal vertebrae of Staurikosaurus may correspond to positions 1-3, 5, 7, 14-19/15-20, 24-25/25-26, and 29-47, and that at least 25 vertebrae had transverse processes. Total length of the tail was estimated in 134 cm and total body length was 220-225 cm.