Structure and stability of two dimensional phosphorene with =O or =NH functionalization

Dai Jun; Zeng Xiao Cheng

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Structure and stability of two dimensional phosphorene with =O or =NH functionalization

机译：带有= O或= NH功能化的二维phosphor的结构和稳定性

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We investigate the stability and electronic properties of oxy-(=O) or imine-(=NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations. Our thermodynamic analysis shows that oxy- functionalized phosphorene can be formed under the conditions ranging from ultrahigh vacuum to high concentrations of molecular O-2, while the imide-functionalized phosphorene can be formed at relatively high concentrations of molecular N2H2. In addition, our Born-Oppenheimer molecular dynamics (BOMD) simulation shows that under ambient conditions both O-2 and N2H2 can etch phosphorene away.

机译：我们基于密度泛函理论计算研究了具有单面或双面官能化的氧-（= O）或亚胺-（= NH）官能化的单层layer的稳定性和电子性能。我们的热力学分析表明，可以在从超高真空到高浓度的O-2分子的条件下形成氧官能化的磷烯，而在相对较高的分子N2H2浓度下可以形成酰亚胺官能化的磷烯。此外，我们的Born-Oppenheimer分子动力学（BOMD）模拟表明，在环境条件下，O-2和N2H2均可将磷烯蚀刻掉。

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《RSC Advances》 |2014年第89期|共5页
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Dai Jun; Zeng Xiao Cheng;
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正文语种 eng
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1. Structure and stability of two dimensional phosphorene with =O or =NH functionalization [J] . Dai Jun, Zeng Xiao Cheng RSC Advances . 2014,第89期

机译：带有= O或= NH功能化的二维phosphor的结构和稳定性
2. Stability and structure of Li_nH molecules (n=3-6):experimental and density functional study [J] . C.H.Wu, R.O.Jones The Journal of Chemical Physics . 2004,第11期

机译：Li_nH分子的稳定性和结构（n = 3-6）：实验和密度泛函研究
3. Stability and structure of Li_nH molecules (n=3-6):experimental and density functional study [J] . C.H.Wu, R.O.Jones The Journal of Chemical Physics . 2004,第11期

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7. Structure and Stability of Two Dimensional Phosphorene with =O or =NH Functionalization [O] . Dai, Jun, Zeng, Xiao Cheng 2014

机译：具有= O或= NH的二维phosphorene的结构和稳定性功能化
8. Structure and Stability of Finite Dimensional Approximations for Functional Differential Equations [R] . Salamon, D. 1983

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Structure and stability of two dimensional phosphorene with =O or =NH functionalization

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