Characterization of the electronic and vibrational properties of ZnxCd1−xSySe1−y (y = 0.25, 0.75) mixed crystals by a first-principles method
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DOI: 10.1007/s10853-018-2875-2
Abstract: AbstractFirst-principles calculations are launched to characterize the electronic, thermodynamic and vibrational properties of the ZnxCd1−xS0.25Se0.75 and ZnxCd1−xS0.75Se0.25 mixed crystals (x = 0.0, 0.25, 0.50, 0.75 and 1.0). The equilibrium lattice constants and bulk moduli are deduced for… read more here.
Keywords: electronic vibrational; properties znxcd1; mixed crystals; znxcd1 xsyse1 ... See more keywords
Synthesis, characterization and electronic properties of an endohedral plumbaspherene [Au@Pb12]3−
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry frontiers"
DOI: 10.1039/c7qi00209b
Abstract: We report the synthesis, characterization and DFT studies of a transition-metal-encapsulated superatom compound, [K(2,2,2-crypt)]3[Au@Pb12]·2py, which adopts a distorted symmetry instead of the icosahedral structure due to the second-order Jahn–Teller effect. DFT computations revealed its chemical… read more here.
Keywords: endohedral plumbaspherene; characterization electronic; electronic properties; properties endohedral ... See more keywords