Search Results - "Chaves, Anderson S"

Structural formation of binary PtCu clusters: A density functional theory investigation by Chaves, Anderson S., Rondina, Gustavo G., Piotrowski, Maurício J., Da Silva, Juarez L.F.

“…[Display omitted] •We report an investigation of binary PtCu clusters up to 14-atom clusters.•The formation of binary PtCu alloys is favoured for all…”
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Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections by Zibordi-Besse, Larissa, Tereshchuk, Polina, Chaves, Anderson S, Da Silva, Juarez L. F

“…Transition-metal (TM) nanoparticles supported on oxides or carbon black have attracted much attention as potential catalysts for ethanol steam reforming…”
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Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics by Chaves, Anderson S., Pizzochero, Michele, Larson, Daniel T., Antonelli, Alex, Kaxiras, Efthimios

“…Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their…”
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Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems by Piotrowski, Maurício J, Ungureanu, Crina G, Tereshchuk, Polina, Batista, Krys E. A, Chaves, Anderson S, Guedes-Sobrinho, Diego, Da Silva, Juarez L. F

“…An atom-level ab initio understanding of the structural, energetic, and electronic properties of nanoclusters with diameter size from 1 to 2 nm figures as a…”
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Glycerol Adsorption on Platinum Surfaces: A Density Functional Theory Investigation with van der Waals Corrections by Tereshchuk, Polina, Chaves, Anderson S, Da Silva, Juarez L. F

“…Glycerol has been suggested as an additional energy source for hydrogen production for fuel cell applications, and several experimental studies have been…”
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Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys by Guedes-Sobrinho, Diego, Freire, Rafael L. H, Chaves, Anderson S, Da Silva, Juarez L. F

“…The knowledge of the physical and chemical properties of PtCo nanoparticles as a function of the Pt/Co composition and atomic distribution is crucial for…”
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Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu13, Pt7Cu6, and Pt13 by Chaves, Anderson S, Piotrowski, Maurício J, Guedes-Sobrinho, Diego, Da Silva, Juarez L. F

“…We report a density functional theory investigation of the adsorption properties of CO, NO, and OH on the Cu13, Pt7Cu6, and Pt13 clusters in the cationic,…”
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The Role of Charge States in the Atomic Structure of Cu n and Pt n (n = 2–14 atoms) Clusters: A DFT Investigation by Chaves, Anderson S, Rondina, Gustavo G, Piotrowski, Maurício J, Tereshchuk, Polina, Da Silva, Juarez L. F

“…In general, because of the high computational demand, most theoretical studies addressing cationic and anionic clusters assume structural relaxation from the…”
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Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu 13 , Pt 7 Cu 6 , and Pt 13 by Chaves, Anderson S., Piotrowski, Maurício J., Guedes-Sobrinho, Diego, Da Silva, Juarez L. F.

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Structure, Electronic, and Magnetic Properties of Binary Pt n TM 55– n (TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation by Guedes-Sobrinho, Diego, Nomiyama, Ricardo K., Chaves, Anderson S., Piotrowski, Maurício J., Da Silva, Juarez L. F.

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The Role of Charge States in the Atomic Structure of Cu sub()nand Pt sub()n(n = 2-14 atoms) Clusters: A DFT Investigation by Chaves, Anderson S, Rondina, Gustavo G, Piotrowski, Mauricio J, Tereshchuk, Polina, Da Silva, Juarez LF

“…In general, because of the high computational demand, most theoretical studies addressing cationic and anionic clusters assume structural relaxation from the…”
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Computational prediction of high thermoelectric performance in As$_{2}$Se$_{3}$ by engineering out-of-equilibrium defects by Chaves, Anderson S, Silva, Murilo Aguiar, Antonelli, Alex

“…We employed first-principles calculations to investigate the thermoelectric transport properties of the compound As$_2$Se$_3$. Early experiments and…”
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The role of charge states in the atomic structure of Cu(n) and Pt(n) (n = 2-14 atoms) clusters: a DFT investigation by Chaves, Anderson S, Rondina, Gustavo G, Piotrowski, Maurício J, Tereshchuk, Polina, Da Silva, Juarez L F

“…In general, because of the high computational demand, most theoretical studies addressing cationic and anionic clusters assume structural relaxation from the…”
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Stacking-dependent electronic structure of ultrathin perovskite bilayers by Larson, Daniel T, Bennett, Daniel, Ali, Abduhla, Chaves, Anderson S, Arora, Raagya, Rabe, Karin M, Kaxiras, Efthimios

“…Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a…”
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Outstanding thermoelectric performance predicted for out-of-plane p-doped GeSe by Chaves, Anderson S, Larson, Daniel T, Kaxiras, Efthimios, Antonelli, Alex

“…The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analogue compounds with the same structure. A…”
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Microscopic origin of the excellent thermoelectric performance in n-doped SnSe by Chaves, Anderson S, Larson, Daniel T, Kaxiras, Efthimios, Antonelli, Alex

“…Phys. Rev. B 104, 115204 (2021) Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science…”
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Semiclassical Electron and Phonon Transport from First Principles: Application to Layered Thermoelectrics by Chaves, Anderson S, Pizzochero, Michele, Larson, Daniel T, Antonelli, Alex, Kaxiras, Efthimios

“…Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their…”
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Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation by Chaves, Anderson S, Antonelli, Alex, Larson, Daniel T, Kaxiras, Efthimios

“…Phys. Rev. B 102, 125116 (2020) The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including…”
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Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe by Chaves, Anderson S, González-Romero, Robert Luis, Meléndez, Juan J, Antonelli, Alex

“…Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting…”
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Ultralow and Anisotropic Thermal Conductivity in Semiconductor As2Se3 by González-Romero, Robert L, Antonelli, Alex, Chaves, Anderson S, Meléndez, Juan J

“…An ultralow lattice thermal conductivity of 0.14 W$\cdot$ m$^{-1} \cdot$ K$^{-1}$ along the $\vec b$ axis of As$_2$Se$_3$ single crystals was obtained at 300 K…”
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