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Toplam kayıt 6, listelenen: 1-6
Modelling free and oxide-supported nanoalloy catalysts: comparison of bulk-immiscible Pd-Ir and Au-Rh systems and influence of a TiO2 support
(Royal Soc Chemistry, 2018)
The relative stabilities of different chemical arrangements of Pd-Ir and Au-Rh nanoalloys (and their pure metal equivalents) are studied, for a range of compositions, for fcc truncated octahedral 38- and 79-atom nanoparticles ...
Promising thermoelectric properties of phosphorenes
(IOP Publishing LTD, 2016)
Electronic, phononic, and thermoelectric transport properties of single layer black-and blue-phosphorene structures are investigated with first-principles based ballistic electron and phonon transport calculations employing ...
MXenes/graphene heterostructures for Li battery applications: a first principles study
(Royal Soc Chemistry, 2018)
MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this ...
Peculiar Piezoelectric Properties of Soft Two-Dimensional Materials
(American Chemical Society, 2016)
Group II-VI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform first principles ...
Gate induced monolayer behavior in twisted bilayer black phosphorus
(IOP Publishing LTD, 2017)
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the ...
Mo2C as a high capacity anode material: a first-principles study
(Royal Soc Chemistry, 2016)
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. ...