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In the present work we develop a Monte Carlo algorithm of the carbon chains ordered into 2D hexagonal array.The chemical bond of the chained carbon is computed from 1K to 1300K. Our model confirms that the beta phase is more energetic preferable at low temperatures but the system prefers the alpha phase at high temperatures. Based on the thermal effect on the bond distributions and 3D atomic vibrations in the carbon chains, the bond softening temperature is observed at 500K. The bond softening temperature is higher in the presence of interstitial doping but it does not change with the length of nanowire. The elastic modulus of the carbon chains is 1.7TPa at 5K and the thermal expansion is +7 x 10 -5 K -1 at 300K via monitoring the collective atomic vibrations and bond distributions. Thermal fluctuation in terms of heat capacity as a function of temperatures is computed in order to study the phase transition across melting point. The heat capacity anomaly initiates around 3800K.

The study of magnetism without the involvement of transition metals or rare earth ions is considered the key to the fabrication of next generation spintronic devices. Several recent reports claim that optimizing the occupation number of the mixed p-orbitals is the correct way to reinforce p-orbital magnetism in bulk crystals. We provide experimental evidence that the kinked monoatomic carbon chains, the so-called linear-chained carbon, generate intrinsic ferromagnetism even above room temperature. According to our ab initio calculations, unconventional magnetism has its origin in the p-shells. In contrast, the linear monoatomic carbon chains are non-magnetic. Although the optimized differential spin density of states at the Fermi level (SDOS) of the kinked carbon chains is higher than that of bulk Fe, the magnetic moment is as low as 0.3μB. In order to enhance the magnetic response, we decided to tune the p-orbital magnetism by adding dopants from groups IV to VII of the periodic table. We observed that the strength of the p-orbital magnetism and the sign of the exchange interaction depend not only on the kink angle, but also on the concentration of lone pair electrons, free radical electrons, lateral chain spacing, internal electric dipole, dative covalent bonds and the Bohr radius of the dopants. Surprisingly, the V and VII-doped carbon chains show a strong non-zero SDOS, which has its origin in the p-shells. The VII-doped carbon chains give the SDOS of the opposite sign. Our best system, the arsenic-doped carbon chain, exhibits a strong local magnetic moment of 1.5μB, which is comparable to that of the bulk Fe of 2.2μB, with the mean exchange-correlation energy reaching a 63% ratio relative to that of the bulk Fe.

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Cobalt and manganese ions are implanted into SiO 2 over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation concentrations. For all concentrations studied here, Mn ions remain in interstitial locations and do not cluster. Using resonant x-ray emission spectroscopy and Anderson impurity model calculations, we determine the strength of the covalent interaction between the interstitial ions and the SiO 2 valence band, finding it comparable to Mn and Co monoxides. Further, we find an increasing reduction in the SiO 2 electronic band gap for increasing implantation concentration, due primarily to the introduction of Mn-and Co-derived conduction band states. We also observe a strong increase in a band of x-ray stimulated luminescence at 2.75 eV after implantation, attributed to oxygen deficient centers formed during implantation.

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