First‐principles study of the atomic structures, electronic properties, and surface stability of BaTiO3 (001) and (011) surfaces
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DOI: 10.1002/sia.6688
Abstract: The atomic structures, electronic properties, and surface stability of (001) and (011) surfaces of BaTiO3 are studied by first‐principles calculations. Four differently terminated BaTiO3 surfaces are considered in this study, including (001)‐BaO, (001)‐TiO2, (011)‐BaTiO, and… read more here.
Keywords: 011 surfaces; 001 011; surface; atomic structures ... See more keywords
Structures and Electronic Properties of Ni–Al Alloy Clusters from First-Principles Calculations
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DOI: 10.1007/s10876-017-1229-6
Abstract: Using the density functional theory calculations with the PBE exchange–correlation energy functional, we have studied the low-energy structures and electronic properties of Ni–Al alloy clusters for adsorbing or doping an aluminum atom to Nin (n = 13,… read more here.
Keywords: properties alloy; clusters first; structures electronic; electronic properties ... See more keywords
X-ray structures and electronic properties of the 1,1′,2,2′- and 1,1′,3,3′-tetra-t-butylferrocenium(1+) cations
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DOI: 10.1016/j.poly.2016.09.027
Abstract: Abstract The compounds 1,1′,2,2′- and 1,1′,3,3′-tetra-t-butylferrocene (1,2-BUT and 1,3-BUT, respectively) were oxidized with AgReO4 in dichloromethane and the ferrocenium(1+) salts were isolated, after recrystallization from acetone, as dark-blue or dark-green crystals of [1,2-BUT+][ReO4−] and [1,3-BUT+][ReO4−]·acetone,… read more here.
Keywords: properties tetra; butylferrocenium cations; structures electronic; electronic properties ... See more keywords
Computational investigation on the structures and electronic properties of the nanosized rhenium clusters
Sign Up to like & getrecommendations! Published in 2017 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2017.08.004
Abstract: Abstract The stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Ren (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that… read more here.
Keywords: ren clusters; investigation structures; rhenium clusters; structures electronic ... See more keywords
Crystal Structures, Electronic Structures, and Topological Signatures in Equiatomic TT′X Compounds (T = Sc, Zr, Hf; T′ = Co, Pt, Pd, Ir, Rh; X = Al, Ga, Sn)
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c00303
Abstract: Here, based on first-principles calculations, we have made a systematical study on the crystal structures, electronic structures, topological signatures, and spin–orbit coupling (SOC) effects in a ... read more here.
Keywords: structures topological; electronic structures; crystal structures; structures electronic ... See more keywords
Insights into the structures and electronic properties of Cun+1μ and CunSμ (n = 1–12; μ = 0, ±1) clusters
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DOI: 10.1038/s41598-017-01444-6
Abstract: AbstarctThe stability and reactivity of clusters are closely related to their valence electronic configuration. Doping is a most efficient method to modify the electronic configuration and properties of a cluster. Considering that Cu and S… read more here.
Keywords: cun cuns; cuns clusters; electronic properties; valence ... See more keywords
Structures, electronic properties, reactivity and dynamic studies of three new polyoxometalate compounds.
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DOI: 10.1039/c8dt02205d
Abstract: We report a complex study on the crystal structures, electronic properties, reactivity and dynamics of three polyoxometalate compounds (C6NH8)4[H2P2Mo5O23]·5H2O (1), (C2H8N)5[HP2Mo5O23]·(C3H9NO2)0.5·(H2O)1.5 (2) and (C2H8N)3[PMo12O40]·(H2O)0.34 (3). These compounds were synthesized using a solution method and characterized… read more here.
Keywords: polyoxometalate compounds; reactivity dynamic; structures electronic; electronic properties ... See more keywords
Crystal structures and electronic properties in 3d transition metal doped SrRuO3.
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DOI: 10.1039/c9dt00432g
Abstract: The synthesis of polycrystalline samples of B-site doped SrRu1-xMxO3 with x≤ 0.2 by solid state methods is described for a number of dopants (M = Mg, Mn, Fe, Co, Ni, Cu, or Zn) and the… read more here.
Keywords: transition metal; properties transition; crystal structures; metal doped ... See more keywords
Probing the structures and electronic properties of anionic and neutral BiAun−1,0 (n = 2–20) clusters: a pyramid-like BiAu13 cluster
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DOI: 10.1039/c9nj01821b
Abstract: The geometric structures and electronic properties of bismuth-doped gold clusters, BiAun−1,0 (n = 2–20), are studied via a combination of the Crystal structure AnaLYsis by Particle Swarm Optimization structure prediction software and the density functional… read more here.
Keywords: anionic neutral; neutral biaun; structures electronic; probing structures ... See more keywords
Crystal structures and electronic properties of solid fluorine under high pressure
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Physics B"
DOI: 10.1088/1674-1056/26/7/076103
Abstract: As the previously proposed structures of C2/m and C2/c possess similar enthalpies and x-ray diffraction patterns, the space group of fluorine at ambient pressure is in controversy. We successfully obtain its thermodynamically stable low-pressure phase,… read more here.
Keywords: properties solid; crystal structures; structures electronic; electronic properties ... See more keywords
Structures and Electronic Properties of Diisopropylaminoborane Substituted with Highly Electron-Rich π-Conjugated Systems and Their Oxidized States
Sign Up to like & getrecommendations! Published in 2019 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20190199
Abstract: We have designed and synthesized three kinds of diisopropylaminoboranes substituted with two electron-donating π-conjugated systems, 2a: bis(phenothiazinyl) 2b: bis(N-phenyldihydrophenazinyl), and ... read more here.
Keywords: substituted highly; diisopropylaminoborane substituted; conjugated systems; structures electronic ... See more keywords