Surface buckling of phosphorene materials

Apr 23, 2017 - Current address: Department of Physics and Center for Humanities and ... electron energy (LEED-IV ) calculations, is one ... µLEED dat...

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Oct 15, 2014 - atom near each bond-center and near each lone pair. The space group is Cm (C3 s ), and the unit cell contains 4 phos- phorus and 10 oxygen atoms. There are four inequivalent. P-O bonds, three of which connect the phosphorus atom with b

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Nov 6, 2014 - structures undisturbed. Notice that the small lattice mis- match of about 2% for graphene and phosphorene has little effect on their electronic properties in hybrid G/P nanocomposite. Electronic band structure of hybrid G/P nanocompos-

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2Collaborative Innovation Center of Quantum Matter, Beijing 100871, P. R. China. 3Department of .... a supercell with ML phosphorene absorbed on one side of the metal surfaces, as shown in Fig. 1c. We fix the ... ML phosphorene a = 3.30 Å and b = 4.

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Aug 14, 2014 - the calculation, Eox, Ep and EO2 are the total energies of the oxidized phosphorene, the pristine phosphorene, ... mation of the P-O bond, even at the expense of an O=O bond. This defect is electrically neutral, as it ..... tro Neto, a

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Aug 31, 2015 - followed by the NPT (constant particle number, constant pressure, and ... The strain is defined as the change of supercell size along the armchair or the zigzag ... phosphorus atoms, a polynomial fitting of the surface yields the ...

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Dec 24, 2014 - They are easy distinguish each other and correlate with their defective atomic structures .... with a time step of 2.0 fs at the temperature of 400 K.

and contracts along the armchair AC (transverse) direction (the y-axis). The top (and bottom) ... Figure 1: Structural transformation of defect-free phosphorene sheet under uniaxial tensile strain along the ZZ-direction. (a) ..... Aradi B, Hourahine