• Current Applied Physics
• /
• 제18권12호
• /
• pp.1528-1533
• /
• 2018

The trajectories of adsorption and dissociation process of $O_2$ on the Al (111) surface were studied by the spinpolarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of $O_2$ molecule at different initial positions. When vertically approaches to the Al surface, the $O_2$ molecule tends to rotate, and the activation energy is 0.66eV. If $O_2$ molecule does not rotate, the activation energy will increase to 1.43 eV, and it makes the O atom enter the Al sublayer eventually. When the $O_2$ molecules parallel approach to the Al surface, there is no activation energy, due to the huge energy released during the adsorption process.

• 폴리머
• /
• 제33권5호
• /
• pp.452-457
• /
• 2009

다중벽 탄소나노튜브 및 전도성 고분자인 PEDOT으로 이루어진 하이브리드 나노재료를 제조하였다. 다중벽 탄소나노튜브 표면에 처리반응을 수행함으로써 -Br 특성기를 갖는 다중벽 탄소나노튜브를 제조하였으며, 이를 중합반응의 개시제로 사용하였다. 이와 함께 MMA를 사용하여 촉매와 리간드 존재 하에서 원자이동 라디칼중합 공정을 수행함으로써 다중벽 탄소나노튜브 표면에 PMMA가 공유결합된 나노복합체를 제조하였다. 미니에멀젼 중합공정을 통하여 제조된 PS 수용성 에멀젼에 EDOT과 산화가를 투입하여 산화중합을 수행함으로써 core-shell 구조를 갖는 PEDOT/PS 나노입자를 제조하였다. 실란화합물로 표면 처리한 silica 입자를 PEDOT:poly(styrene sulfonate) (PSS) 수용성 분산액에 투입한 후 표면화학 반응과정을 수행함으로써 silica 외벽에 PEDOT:PSS가 코팅된 나노입자를 제조하였다. 하이브리드 나노재료들은 TEM, FE-SEM, TGA, EDX, UV 그리고 FT-IR 등을 사용하여 분석되었다.

• 한국산학기술학회논문지
• /
• 제5권6호
• /
• pp.558-561
• /
• 2004

암모늄헵타몰리브데이트(ammonium heptamolybdate, AHM)를 전구체로 제조한 실리카 담지 몰리브드늄$(MoO_{3}/SiO_{2})$ 촉매의 구조적 특성을 x-ray 회절기(XRD)를 사용하여 자세히 고찰하였다. 몰리브드늄의 표면담지량은 0.2부터 4.0 atoms $Mo/nm^{2}$로 변화하였으며, 담지촉매의 소성온도는 $300\~500^{\circ}C$로 변화하여 열역학적으로 형성 가능한 모든 몰리브드늄산화물의 구조를 고찰하였다. 담지량이 큰 경우(4 atoms $Mo/nm^{2}$), $300^{\circ}C$소성에서는 뭉쳐있거나 잘 분산된 hexagonal 형태의 결정체가 형성되었으며, $500^{\circ}C$로 소성온도를 증가하면 뭉친 orthorhombic 형태의 $MoO_{3}$ 결정체가 형성되었다. 뭉친 orthorhombic 형태의 결정체는 담지량이 1.1 atom $Mo/nm^{2}$이상이 되면 형성된 반면 잘 분산된 hexagonal 형태의 결정체는 가장 큰 표면 담지량 4.0 atoms $Mo/nm^{2}$에서도 고찰하기가 어려웠다. 이러한 hexagonal 결정체의 담체 표면에서의 높은 분산은 암모니아로 인한 몰리브드늄 산화물($MoO_{3}$)과 실리카($SiO_{2}$) 담체 사이의 강한 표면작용에 기인한 것으로 생각된다.

• 한국자기학회지
• /
• 제14권3호
• /
• pp.94-98
• /
• 2004

MgCCo$_3$에서 Mg와 Co로 이루어진 (001)표면(MgCo-Term) 또는 C와 Co로 이루어진 (001표면(CCo-term)의 전자구조와 자성을 FLAPW 에너지띠 방법을 이용하여 이론적으로 계산하였다. MgCo-Term의 경우 표면에서 Co원자의 자기모멘트는 1.00$\mu$$_{B}$로서 가운데층에 비하여 많이 증가하였고 표면 바로 밑층에서는 가운데층과 비슷한 값을 보였다. CCo-Term의 경우 Co원자의 자기모멘트는 표면에서 뿐만 아니라 표면 바로 밑층에서도 증가하여 각각 0.75와 0.80$\mu$$_{B}$의 값을 나타내고 있다. C와 Mg원자는 두 경우 모두 Co원자와 반대방향으로 스핀분극되었다. 계산된 상태밀도로부터 이러한 표면에서의 자기모멘트의 증가는 Co-3d 띠의 국소화에 의함을 알 수 있었고 여기서 Co-3d와 C-2p 사이의 띠 혼성이 중요한 역할을 하였다.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2009년도 제38회 동계학술대회 초록집
• /
• pp.383-383
• /
• 2010

Gas-phase hydrogen atoms create a variety of chemical and physical phenomena on Si surfaces: adsorption, abstraction of pre-adsorbed H, Si etching, Si amorphization, and penetration into the bulk lattice. Thermal desorption/evolution analyses exhibited three distinct peaks, including one from the crystalline bulk. It was previously found that thermal-energy gaseous H(g) atoms penetrate into the Si(100) crystalline bulk within a narrow substrate temperature window(centered at ~460K) and remain trapped in the bulk lattice before evolving out at a temperature as high as ~900K. Developing and sustaining atomic-scale surface roughness, by H-induced silicon etching, is a prerequisite for H absorption and determines the $T_s$ windows. Issues on the H(g) absorption to be further clarified are: (1) the role of the detailed atomic surface structure, together with other experimental conditions, (2) the particular physical lattice sites occupied by, and (3) the chemical nature of, absorbed H(g) atoms. This work has investigated and compared the thermal H(g) atom absorptivity of Si(100), Si(111) and Si(110) samples in detail by using the temperature programmed desorption mass spectrometry (TPD-MS). Due to the differences in the atomic structures of, and in the facility of creating atom-scale etch pits on, Si(100), (100) and (110) surfaces, the H-absorption efficiency was found to be larger in the order of Si(100) > Si(111) > Si(110) with a relative ratio of 1 : 0.22 : 0.045. This intriguing result was interpreted in terms of the atomic-scale surface roughening and kinetic competition among H(g) adsorption, H(a)-by-H(g) abstraction, $SiH_3(a)$-by-H(g) etching, and H(g) penetraion into the crystalline silicon bulk.

• Bulletin of the Korean Chemical Society
• /
• 제25권8호
• /
• pp.1217-1224
• /
• 2004

We have calculated the probability of HBr formation and energy disposal of the reaction exothermicity in HBr produced from the reaction of gas-phase bromine with highly covered chemisorbed hydrogen atoms on a Si (001)-(2 ${\times}$1) surface. The reaction probability is about 0.20 at gas temperature 1500 K and surface temperature 300 K. Raising the initial vibrational state of the adsorbate(H)-surface(Si) bond from the ground to v = 1, 2 and 3 states causes the vibrational, translational and rotational energies of the product HBr to increase equally. However, the vibrational and translational motions of product HBr share most of the reaction energy. Vibrational population of the HBr molecules produced from the ground state adsorbate-surface bond ($v_{HSi}$ =0) follows the Boltzmann distribution, but it deviates seriously from the Boltzmann distribution when the initial vibrational energy of the adsorbate-surface bond increases. When the vibration of the adsorbate-surface bond is in the ground state, the amount of energy dissipated into the surface is negative, while it becomes positive as vHSi increases. The energy distributions among the various modes weakly depends on surface temperature in the range of 0-600 K, regardless of the initial vibrational state of H(ad)-Si(s) bond.

• Journal of Radiation Protection and Research
• /
• 제43권1호
• /
• pp.29-38
• /
• 2018

Background: Radon contributing about 42% of annual average dose, mainly comes from soil. In this paper, standard measurement procedures for soil radon exhalation rate are suggested and their measurement uncertainties are analyzed. Materials and Methods: We used accumulation method for estimating surface exhalation rate. The closed-loop measurement system was made up with a RAD7 detector and a surface chamber. Radon activity concentrations in the system were observed as a function of time, with data collection of 5 and 15-minute and the measurement time of 4 hours. Linear and exponential fittings were used to obtain radon exhalation rates from observed data. Standard deviations of measurement uncertainties for two approaches were estimated using usual propagation rules. Results and Discussion: The exhalation rates (E) from linear approach, with 30 minutes measurement time were $44.8-48.6mBq{\cdot}m^{-2} {\cdot}s^{-1}$ or $2.14-2.32atom{\cdot}cm^{-2}{\cdot}s^{-1}$ with relative measurement uncertainty of about 10%. The contributions of fitting parameter A, volume (V) and surface (S) to the estimated measurement uncertainty of E were 59.8%, 30.1% and 10.1%, in average respectively. In exponential fitting, at 3-hour measurement we had E ranged of $51.6-69.2mBq{\cdot}m^{-2} {\cdot}s^{-1}$ or $2.46-3.30atom{\cdot}cm^{-2}{\cdot}s^{-1}$ with about 15% relative uncertainty. Fitting with 4-hour measurement resulted E about $51.3-68.2mBq{\cdot}m^{-2} {\cdot}s^{-1}$ or $2.45-3.25atom{\cdot}cm^{-2}{\cdot}s^{-1}$ with 10% relative uncertainty. The uncertainty contributions in exponential approach were 75.1%, 13.4%, 8.7%, and 2.9% for total decay constant k, fitting parameter B, V, and S, respectively. Conclusion: In obtaining exhalation rates, the linear approach is easy to apply, but by saturation feature of radon concentrations, the slope tends to decrease away from the expected slope for extended measurement time. For linear approach, measurement time of 1-hour or less was suggested. For exponential approach, the obtained exhalation rates showed similar values for any measurement time, but measurement time of 3-hour or more was suggested for about 10% relative uncertainty.

• 한국산업융합학회 논문집
• /
• 제10권1호
• /
• pp.27-32
• /
• 2007

It has been recently reported that the SERS (Surface Enhanced Raman Scattering) effect of the silver mirror substrate made by Tollen's method is much superior to that of other substrates. In this study, the experiments for comparison of surface enhancement of silver sol and silver mirror substrates were done, where we checked the characteristics of silver mirror substrate made by Tollen's method. The surface enhancement of fluorescein was analyzed by silver sol and silver mirror substrates. We observed the SERS spectra of fluorescein. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. The surface enhancement properties for fluorescein showed that the silver mirror was more superior to sliver sol substrates. Spectra of fluorescein revealed that fluorescein was adsorbed on silver surfaces by a common oxygen atom. According to the 'surface selection rule', the vibrations in the band intensities reflect the adsorption orientation of the molecule on to the surface of SERS substrates. Therefore, we deduced that the adsorption orientation of fluorescein was little tilted perpendicular to the silver surfaces by using of the surface selection rules.

• 대한전자공학회논문지
• /
• 제25권8호
• /
• pp.966-971
• /
• 1988

AES was used to study oxygen adsorption due to the oxygen exposure at 300\ulcorner temperature and segregation of impurities due to annealing on polycrystal copper surface. The intensity of peak of CuM2, 3VV and CuL3 VV increased with annealing time and the peak of CKLL increased after Ar ion bombardment. The effect of oxygen adsorption on copper surface at 300\ulcorner was verified by the decreased of peak of CuM2, 3VV and CuL3 VV as oxygen exposure increase. The binding energy of copper atoms gradualy shifts from 0.7eV to 1.5eV of copper atoms gradually shifts from 0.7eV to 1.5eV after a oxygen exposure. After the oxygen exposure, the width at half the height of CuM2, 3VV is larger 2V*C/S by the effect of chemical liaison of the copper aton with oxygen atom.

• 전기학회논문지
• /
• 제59권5호
• /
• pp.932-938
• /
• 2010

This paper proposed the effective treatment method for organic substances using the barrier discharge plasma process and catalytic chemical reaction followed from ozone decomposition. The decomposition by the plasma process of organic substances such as trichloroethylene, methyl alcohol, acetone, and dichloromethane carried out, and ozone is generated effectively at the same time. By passing through catalysts, ozone easily decomposed and further decomposed organic substances. And, 2-dimensional distribution of ozone using the optical measurement method is performed to identify the catalytic surface chemical reaction. In addition, CO is easily oxidized into $CO_2$ by this chemical reaction, which might be induced oxygen atom radicals formed at the surface of catalyst from ozone decomposition.