Diaphite, a new type of surface with mixed sp(2)-sp(3) hybridization for adsorption and functionalization

Radosinski Lukasz; Formalik Filip; Olejniczak Adam; Radosz Andrzej

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Diaphite, a new type of surface with mixed sp(2)-sp(3) hybridization for adsorption and functionalization

机译：Diaphite，一种新型的具有混合sp（2）-sp（3）杂交的表面，用于吸附和功能化

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We theoretically study a new carbon phase with mixed esp(2)-sp(3) bond hybridization called diaphite. Using ab initio calculations and the adaptive intermolecular reactive bond order (AIREBO) potential approach, we show that the surface of this structure exhibits enhanced adsorption capabilities. Specifically, using hydrogen as a test adsorbate, we calculate that the chemical binding energy, depending on the configuration of hydrogen atoms, varies from 2.08 to 2.9 eV. Furthermore, the adsorption sites form a regular matrix; thus, we postulate that this new stable carbon phase may be a universal matrix for functionalization. (C) 2017 Elsevier B.V. All rights reserved.

机译：我们从理论上研究了一种新的碳相，具有混合的esp（2）-sp（3）键杂化，称为透辉石。使用从头算和自适应分子间反应性键序（AIREBO）势能方法，我们表明该结构的表面表现出增强的吸附能力。具体来说，使用氢作为测试吸附物，我们计算出取决于氢原子构型的化学结合能在2.08至2.9 eV之间变化。此外，吸附位点形成规则的基体。因此，我们假设这种新的稳定碳相可能是功能化的通用基质。（C）2017 Elsevier B.V.保留所有权利。

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来源
《Applied Surface Science》 |2017年第may15期|154-161|共8页
作者
Radosinski Lukasz; Formalik Filip; Olejniczak Adam; Radosz Andrzej;
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作者单位

Wroclaw Univ Sci & Technol, Dept Chem, Grp Bioproc & Biomed Engn, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland;

Wroclaw Univ Sci & Technol, Dept Chem, Grp Bioproc & Biomed Engn, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland;

Polish Acad Sci, Dept Spect Excited States, Inst Low Temp & Struct Res, Okolna 2, PL-50422 Wroclaw, Poland;

Wroclaw Univ Sci & Technol, Fac Fundamental Problems Technol, Dept Quantum Technol, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland;

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正文语种 eng
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关键词
Adsorption; Functionalization; Multilayer graphene; AIREBO;

机译：吸附;功能化;多层石墨烯;AIREBO;

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1. Structural and electronic properties of new 1D and 2D carbon allotropes with mixed sp~1 - sp~3 hybridization types [J] . A.N. Enyashin, A.L. Ivanovskii Chemical Physics Letters . 2014,第Null期

机译：新型sp〜1〜sp〜3杂化类型一维和二维碳同素异形体的结构和电子性质。
2. Surface functional groups and sp(3)/sp(2) hybridization ratios of in -cylinder soot from a diesel engine fueled with n-heptane and n-heptane/toluene [J] . Liu Ye, Song Chonglin, Lv Gang, Fuel . 2016,第sepa1期

机译：含正庚烷和正庚烷/甲苯的柴油发动机缸内碳黑的表面官能团和sp（3）/ sp（2）杂化比
3. Carbon-binding designer proteins that discriminate between sp~2- and sp~3-hybridized carbon surfaces [J] . Coyle B.L., Rolandi M., Baneyx F. Langmuir: The ACS Journal of Surfaces and Colloids . 2013,第15期

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4. Density-Functional Theory of O_2 Physical Adsorption on sp~3 and sp~2 Hybridized Nitrogen-doped CNT Surfaces for Fuel Cell Electrode [C] . Wong Wai Yin, Wan Ramli Wan Daud, Abu Bakar Mohamad International Conference on Chemical Engineering and Advanced Materials . 2011

机译：燃料电池电极的SP〜3和SP〜2杂交氮掺杂CNT表面的O_2物理吸附密度 - 功能性理论
5. Adsorption on sp2-Hybridized Carbon Surfaces. [D] . Mandeltort, Lynn Arlene. 2012

机译：在sp2-杂化碳表面上的吸附。
6. Unusual surface and edge morphologies sp2 to sp3 hybridized transformation and electronic damage after Ar+ ion irradiation of few-layer graphene surfaces [O] . Salim Hamood Al-Harthi, Mohammed Elzain, Muataz Al-Barwani, 2012

机译：Ar +离子辐照几层石墨烯表面后出现异常的表面和边缘形态sp2到sp3的杂化转变和电子损伤
7. Unusual surface and edge morphologies, sp2 to sp3 hybridized transformation and electronic damage after Ar+ ion irradiation of few-layer graphene surfaces [O] . Salim Al-Harthi, Mohammed Elzain, Muataz Al-Barwani, 2012

机译：Ar +离子辐照几层石墨烯表面后出现异常的表面和边缘形态，sp2到sp3的杂交转变和电子损伤
8. Valence Angles and Hybridization Indices in Sp(3) Hybridized AX sub 2 Y sub 2 Systems. [R] . Dewar, M. J. S., Li, W. K., Kollmar, H. 1975

机译：sp（3）杂交aX sub 2 Y sub 2系统中的价角和杂交指数。

Diaphite, a new type of surface with mixed sp(2)-sp(3) hybridization for adsorption and functionalization

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