Graphite intercalation compounds under pressure

Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are energetically competitive over an intermediate range of pressures, we show that the high pressure system ($\gtrsim 18$ GPa) is unstable towards the formation of a novel class of layered structures, with the most stable compound involving carbon sheets containing five- and eight-membered rings. As well as discussing the energetics of the different classes of low enthalpy structures, we comment on the electronic structure of the high pressure compound and its implications for superconductivity.

Synthesis and properties of a new series of low-molar-mass organo-siloxane derivatives

Two series of ferroelectric liquid crystalline organo-siloxanes containing a laterally attached halogen on the phenyl ring have been synthesised and characterised to determine the impact of the siloxane group and the halogen on the mesomorphism and electro-optic switching properties. Both monomesogenic and bimesogenic compounds have been studied. The monomesogenic derivatives were found to be ferroelectric with high tilt and Ps. The tilt angle of 45° and the Ps of 95nC/cm2 are almost temperature independent. The bimesogenic bromo substituted derivatives showed mainly ferroelectric phases about 60°C wide. Maximum values for the spontaneous polarisation and the tilt angle were only slightly influenced by the length of the siloxane spacer. Altering the halogen to a fluorine shifted the liquid cystalline phase slightly to higher temperatures whilst maintaining the mesophase range of 60°C.

Ferroelectric liquid crystal mixtures containing chiral ether and ester compounds with the 2-arylidene-p-menthan-3-one skeleton

Some 1R,4R-2-(4-phenylbenzylidene)-p-menthane-3-one derivatives containing the ether or ester linking group between benzene rings of the arylidene fragment have been studied as chiral dopants in ferroelectric liquid crystal systems based on the eutectic mixture (1:1) of two phenylbenzoate derivatives CmH2m+1OC6H4COOC6 H4OCnH2n+1 (n = 6; m = 8, 10). The ferroelectric properties of these compositions (spontaneous polarization, rotation viscosity, smectic tilt angle as well as quantitative characteristics of their concentration dependences) were compared with those for systems including chiral dopants containing no linking group. Ferroelectric parameters of the induced ferroelectric compositions studied have been shown to depend essentially on the presence of the linking group between benzene rings and its nature as well as on the number of the benzene rings in the rigid molecular core of the chiral dopants used. For all ferroelectric liquid crystal systems studied, the influence of the chiral dopants on the thermal stability of N*, SmA and SmC* mesophases has been quantified. The influence of the linking group nature in the dopant molecules on the characteristics of the systems studied is discussed taking into account results of the conformational analysis carried out by the semi-empirical AM1 and PM3 methods.