We report that the shape, orientation, edge geometry, and thickness of chemical vapor deposition graphene domains can be controlled by the crystallographic orientations of Cu substrates. Under low-pressure conditions, single-layer graphene domains align with zigzag edges parallel to a single <101> direction on Cu(111) and Cu(101), while bilayer domains align to two directions on Cu(001). Under atmospheric pressure conditions, hexagonal domains also preferentially align. This discovery can be exploited to generate high-quality, tailored graphene with controlled domain thickness, orientations, edge geometries, and grain boundaries.

The Zn(II) chelation with natural flavonoids, quercetin and luteolin, was investigated by the use of NMR spectroscopy and various levels of ab initio calculations. Very sharp phenolic OH (1)H resonances in DMSO-d6 were observed for both free and complexed quercetin which allowed (i) the unequivocal assignment with the combined use of (1)H-(13)C HSQC and HMBC experiments and (ii) the determination of complexation sites which were found to be the CO-4 carbonyl oxygen and the deprotonated C-5 OH group of quercetin and CO-4 carbonyl oxygen and the deprotonated C-5 OH group of luteolin. DOSY experiments allowed the determination of the effective molecular weight of the Zn-quercetin complex which was shown to be mainly 1:1. DFT calculations of the 1:1 complex in the gas phase demonstrated that the C-3 O(-) and CO-4 sites are favored for quercetin at both GGA and LDA approximations and the C-5 O(-) and CO-4 groups of luteolin at the LDA approximation. Quantum chemical calculations were also performed by means of the conductor polarizable model in DMSO by employing various functionals. The energetically favored Zn chelation sites of the 1:1 complex were found to be either the C-3 O(-) and CO-4 or C-5 O(-) and CO-4 sites, depending on the functional used, for quercetin and the C-5 O(-) and CO-4 sites for luteolin.

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We present results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters. Aiming in finding the nanocluster with the optimum magnetic moment (mВ) we explored the various sizes considering several compositions and atomic conformations. It came out that configurations with agglomerated Fe atoms inside the Cu-Fe nanoclusters and pure Cu surface shell are energetically favoured as demonstrated e.g. for the Cu49Fe6 with 2.3mВ compared to 2.1mВ of the Fe bcc. The highest magnetic moment, 3.6mВ, was found in the Cu12Fe case with the Fe atom located at the surface cell, while 3.18mВ was found for the Cu297Fe12 in a similar configuration having Fe atoms surrounded by Cu that occupy the surface shell's edges. The magnetic moment is mainly due to Fe's spin up-down electronic density of states difference close to the Fermi level (EF). In particular, the Spin-up Fe d electronic density of states are fully occupied yielding wavefunctions with homogeneous change distribution while the Spin-down is almost unoccupied exhibiting dangling bonding states close to EF. These results could be used for the design of environmental sustainable smart alloys with superior magnetic properties e.g. by depositing Fe or FeCu on Cu nanoclusters or including new elements that provide the possibility of keeping the Fe Spin up-down electronic occupation difference close to EF.

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