Structural and electronic properties of the planar C-skeleton polymers

Nakamura, Jun; Arimura, Nariaki; Hirayama, Motoi; Natori, Akiko
June 2009
Applied Physics Letters;6/1/2009, Vol. 94 Issue 22, p223107
Academic Journal
Atomic arrangements and electronic properties of two-dimensional C-based compounds having the diamondlike skeletons terminated with hydrogen atoms and/or hydroxyl groups, named graphane (poly-C2H2) and planar polymethanol (poly-C2OH2), have been investigated using first-principles calculations within the density functional theory. These planar polymers have direct gaps of 3.32 eV (only with hydrogen terminators) and 1.88 eV (with hydrogen and OH terminators), while crystalline diamond has an indirect band gap. The optical dipole transition between band edges, especially for the planar polymethanol, can be allowed.


Related Articles

  • Hydrogen associative desorption from Ru(1010). Petrova, N. V.; Yakovkin, I. N. // European Physical Journal B -- Condensed Matter;May2008, Vol. 63 Issue 1, p17 

    The associative desorption of hydrogen from the Ru(10 $\bar{1}$ 0) surface has been studied on the atomic level by means of density-functional calculations with various exchange-correlation functionals and kinetic Monte Carlo simulations. The simulations reproduce forming structures of the...

  • The mechanism and kinetics of the HCO + HONO → HCHO + NO2 reaction – A DFT study. Xiaomin Sun; Zhengting Cai; Dachang Feng; Wenshang Bian; Qing'an Qiao; Wenxing Wang // Canadian Journal of Chemistry;Jul/Aug2007, Vol. 85 Issue 7/8, p453 

    The hydrogen-transfer reaction of HCO + HNO2 → HCHO + NO2 has been studied using both the density function theory (DFT) and high-level ab initio method. Three complete reaction paths have been located for the transfer reaction. Geometry optimization and frequency calculation have been...

  • Disorder enhances thermoelectric figure of merit in armchair graphane nanoribbons. Xiaoxi Ni; Gengchiau Liang; Jian-Sheng Wang; Baowen Li // Applied Physics Letters;11/9/2009, Vol. 95 Issue 19, p192114 

    We study the thermoelectric property of graphane strips by using density functional theory calculations combined with the nonequilibrium Green’s function method. It is found that figure of merit (ZT) can be remarkably enhanced five times by randomly introducing hydrogen vacancies to the...

  • Chemisorption of hydrogen on Fe clusters through hybrid bonding mechanisms. Takahashi, Keisuke; Isobe, Shigehito; Ohnuki, Somei // Applied Physics Letters;3/18/2013, Vol. 102 Issue 11, p113108 

    The interaction of H and Fe clusters of up to nine atoms were investigated within a density functional theory. Calculations indicate that one gas-phase Fe atom can absorb ten H atoms, an amount 2.5 times more than methane (CH4). The magnetic state of Fe atoms non-uniformly decrease by increasing...

  • Hydrogen passivation and multiple hydrogen-Hg vacancy complex impurities (nH-VHg, n = 1,2,3,4) in Hg0.75Cd0.25Te. Xue, L.; Tang, D. H.; Qu, X. D.; Sun, L. Z.; Lu, Wei; Zhong, J. X. // Journal of Applied Physics;Sep2011, Vol. 110 Issue 5, p053704 

    Using first-principles method within the framework of the density functional theory, we study the formation energies and the binding energies of multiple hydrogen-mercury vacancy complex impurities (nH-VHg, n = 1,2,3,4) in Hg0.75Cd0.25Te. We find that, when mercury vacancies exist in...

  • Effect of charge scavengers on the radiation-chemical carboxylation of the indole-serine system. Zhigunova, L.; Nichipor, G.; Shevtsova, O. // High Energy Chemistry;Sep2015, Vol. 49 Issue 5, p311 

    Serious interest in the radiation-chemical carboxylation of the indole-serine system is caused by the prospects for its use in the production of the essential amino acid tryptophan. In this work, the effect of charge scavengers-biphenyl and hydrogen peroxide-on the kinetics of radiolysis of this...

  • Theoretical predictions of the initial decomposition steps of dimethylnitramine. Velardez, Gustavo F.; Alavi, Saman; Thompson, Donald L. // Journal of Chemical Physics;8/15/2005, Vol. 123 Issue 7, p074310 

    The structures and energies of the reactants, products, and transition states of the initial steps in the gas-phase decomposition of dimethylnitramine (DMNA) have been determined by quantum chemical calculations at the B3LYP density-functional theory, MP2, and G2 levels. The pathways considered...

  • Density functional theory based molecular-dynamics study of aqueous iodide solvation. Heuft, J. M.; Meijer, E. J. // Journal of Chemical Physics;9/1/2005, Vol. 123 Issue 9, p094506 

    We study the solvation of iodide in water using density functional theory based molecular-dynamics simulations. Detailed analysis of the structural and dynamical properties of the first solvation shell is presented, showing a disruptive influence of the ion on the local water structure....

  • Metallic beta-phase silicon nanowires: Structure and electronic properties. Sorokin, P.; Avramov, P.; Demin, V.; Chernozatonskii, L. // JETP Letters;Nov2010, Vol. 92 Issue 5, p352 

    Electronic band structure and energetic stability of two types of 〈110〉 and 〈001〉 oriented silicon nanowires in β-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that β-Sn nanowires are metastable...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics