Theoretical study of oxygenated (100) diamond surfaces in the presence of hydrogen

Skokov, Sergei; Weiner, Brian; Frenklach, Michael

doi:10.1103/physrevb.55.1895

Cited by 42 publications

(21 citation statements)

References 30 publications

(23 reference statements)

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“…The fact that the total energy of the TS is lower than that of the reactant is true of the dissociative adsorption of a NH 3 molecule on a Si-Si dimer. 15 The vibrational frequency of the adsorbed ϪOH fragment was calculated, and the computed values 1135 and 1110 cm Ϫ1 agree with the experimental values 1125 and 1080 cm Ϫ1 , respectively. 2 Since diamond is effectively opaque for frequencies between 1600 and 2800 cm Ϫ1 and the intensity at frequencies above 2800 cm Ϫ1 is considerably less than that below 1500 cm Ϫ1 , the frequency of the O-H stretching mode was not obtained in the experiment.…”

supporting

confidence: 57%

InitialH2O-induced oxidation of C(001)-(2×1): A study with hybrid density-functional theory

Okamoto

1998

Phys. Rev. B

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Using ab initio molecular-orbital calculations, I have studied the initial H 2 O-induced oxidation of a C͑001͒-͑2ϫ1͒ surface. I have found that the dissociative adsorption of an H 2 O molecule on a C-C dimer is extremely exothermic, being similar to that on a Si-Si dimer. However, on a C-C dimer H 2 O does not form a molecular precursor, and there is an energy barrier from the reactant; in both respects, this is contrary to what occurs on the Si-Si dimer. The transition state geometries, the activation energies, and the intrinsic reaction coordinates were examined for two reactions: dissociative adsorption of a H 2 O molecule on the C-C dimer and the decomposition process of the adsorbed hydroxyl (ϪOH͒ fragment into a carbonyl ͑ϾCvO͒ group.

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supporting

confidence: 57%

InitialH2O-induced oxidation of C(001)-(2×1): A study with hybrid density-functional theory

Okamoto

1998

Phys. Rev. B

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“…A nine carbon cluster MP2-calculation on OH-terminated diamond (100) surfaces resulted in an adsorption energy of −3.3 eV per OH for a 100 % surface coverage. This value is somewhat higher compared to −4.1 eV found in this work [37]. Another DFT study for the diamond (111) surface has reported on OH adsorption energies of −4.2 (−4.0) eV for the 1 × 1 (and 2 × 1) reconstruction.…”

Section: Hydroxyl-adsorptionmentioning

confidence: 36%

Surface Chemistry of Diamond

Larsson

2014

Topics in Applied Physics

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The diamond material possesses very attractive properties, such as superior electronic properties (when doped), in addition to a controllable surface termination. During the process of diamond synthesis, the resulting chemical properties will mainly depend on the adsorbed species. These species will have the ability to influence both the chemical and electronic properties of diamond. All resulting (and interesting) properties of a terminated diamond surface, make it clear that surface termination is very important for especially those applications in which diamond can function as an electrode material. Theoretical modeling has during the last decades been proven to become highly valuable in the explanation and prediction of experimental results. Simulation of the dependence of various factors influencing the surface reactivity, will aid important information about surface processes including surface stability, modification and functionalization. Other examples include thin film growth mechanisms and surface electrochemistry. IntroductionThe diamond material possesses very attractive properties, such as high transparency, high thermal conductivity at room temperature, radiation hardness, as well as an extreme mechanical hardness. In addition, diamond also exhibits superior electronic properties (including high carrier mobility), large electrochemical potential window, low dielectric constant, controllable surface termination, and a high breakdown voltage. Furthermore, when considering the well-known combination of chemical inertness and high degree of biocompatibility [1], diamond became recently a promising candidate for applications like artificial photosynthetic

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“…Two different models were suggested for the bonding structure of the diamond (100)1 × 1:O surface 31: the so‐called ketone or top site model with one oxygen double bonded to each carbon surface atom, and the ether or bridge site model with oxygen atoms connecting adjacent surface carbon atoms. Ab initio calculations and molecular dynamics simulations performed by Skokov et al 32 indicate that the (100) surfaces containing hydroxyl and O‐bridge groups are energetically more favorable than surfaces containing O‐on‐top structures. Hydrogen bonds are found to form among chemisorbed oxygenated species and their formation lowers the adlayer energy.…”

Section: Resultsmentioning

confidence: 99%

“…During the last two decades, molecular and activated oxygen (AO) adsorption and desorption phenomena on bare, partially and fully hydrogenated diamond surfaces were investigated both experimentally 12–28 and theoretically 29–32. The majority of this work was performed onto well defined (111), (100), and (110) surfaces, while much less efforts were invested into more common polycrystalline diamond films.…”

Section: Introductionmentioning

confidence: 99%

Preferential adsorption of thermally activated oxygen onto annealed polycrystalline diamond films studied by high resolution electron energy and X‐ray photoelectron spectroscopies

Michaelson

Akhvlediani

Tkach

et al. 2012

Physica Status Solidi (a)

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In this work the amount of adsorbed oxygen and its chemical bonding configuration to diamond surface were investigated by X‐ray photoelectron spectroscopy (XPS) and high resolution electron energy loss spectroscopy (HR‐EELS), correspondingly. Hot filament chemical vapor deposited polycrystalline diamond films with sub‐micron grain size have been exposed in situ to thermally activated atomic oxygen (AO) and annealed in ultra‐high vacuum (UHV) in the range of 600–1000 °C. XPS studies revealed that substantial oxidation of the diamond surface takes place at TA > 800 °C, most likely owing to partial hydrogen desorption occurring at this temperature. HR‐EELS revealed that the main constituents of the surface after exposure to AO are saturated and unsaturated hydrocarbon species and oxygen‐bonded fragments. Oxygen bonds to diamond surface in ether (COC), peroxide (COOC), and carbonyl (CO) bonding. HR‐EELS features comparison of hydrogenated and oxygen exposed diamond surface as a function of thermal annealing suggests enhanced reactivity of hydrogenated diamond (111) facets as compared to (100) ones.

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Theoretical study of oxygenated (100) diamond surfaces in the presence of hydrogen

Cited by 42 publications

References 30 publications

InitialH2O-induced oxidation of C(001)-(2×1): A study with hybrid density-functional theory

InitialH2O-induced oxidation of C(001)-(2×1): A study with hybrid density-functional theory

Surface Chemistry of Diamond

Preferential adsorption of thermally activated oxygen onto annealed polycrystalline diamond films studied by high resolution electron energy and X‐ray photoelectron spectroscopies

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