Density Functional Theory를 이용한 Si (001) 표면 위의 In 나노선 성장 연구

김대현,김대희,서화일,김영철,Kim, Dae-Hyun,Kim, Dae-Hee,Seo, Hwa-Il,Kim, Yeong-Cheol 한국재료학회 2009 한국재료학회지 Vol.19 No.3

Density functional theory was utilized to investigate the growth of an indium nanowire on a Si (001) buckled surface. A site between the edge of two Si dimers is most favorable when the first In atom is adsorbed on the surface at an adsorption energy level of 2.26 eV. The energy barriers for migration from other sites to the most favorable site are low. When the second In atom is adsorbed next to the first In atom to form an In dimer perpendicular to the Si dimer row, the adsorption energy is the highest among all adsorption sites. The third In atom prefers either of the sites next to the In dimer along the In dimer direction. The fourth In atom exhibited the same tendency showed by the second atom. The second and fourth In adsorption energy levels are higher than the first and third levels as the In atoms consume the third valence electron by forming In dimers. Therefore, the In nanowire grows perpendicular to the Si dimer row on the Si (001) surface, as it satisfies the bonding of the three valence electrons of the In atoms.

DEMS와 H-terminated Si (001) 표면의 상호작용: 제일원리연구

김대현,김대희,박소연,서화일,이도형,김영철,Kim, Dae-Hyun,Kim, Dae-Hee,Park, So-Yeon,Seo, Hwa-Il,Lee, Do-Hyoung,Kim, Yeong-Cheol 한국세라믹학회 2009 한국세라믹학회지 Vol.46 No.4

We performed a density functional theory study to investigate the interaction of DEMS (diethoxymethylsilane) with the H-terminated Si (001) surface. The optimum structure of DEMS was first calculated by a first principles study. The dissociation probability of the O-C bond of DEMS was higher than the other seven bonds based on the bond energy calculation. When the fragmented DEMS groups reacted with the H-terminated Si (001) surface, it was the most favorable among the eight reactions to form a bond between the Si atom on the surface and the O atom of a fragmented DEMS group (($C_2H_5O$)Si($CH_3$)(H)-O-) by forming a $C_2H_6$ as by-product.

도시의 토지이용 형태별 경관특성과 유형 - 대전광역시를 사례로 -

김대현,김대수,주신하,오세래,Kim Dae-Hyun,Kim Dae-Soo,Joo Shin-Ha,Oh Se-Rae 한국조경학회 2005 韓國造景學會誌 Vol.33 No.4

Recently, as urban landscape is growing in importance, urban landscape planning is being actively performed. for this purpose, classification of the urban landscape is definitely required. Therefore, this research focuses on classifying urban landscape in Daejeon metropolis by dividing the urban land use pattern. This results are as follows. 1. Urban land use pattern is divided into 20 classes. The residential, commercial and industrial areas, the old market and the bus terminal are evaluated negatively, whereas the areas of school, water reservoir, neighborhood park and train station are appreciated as being positive in landscape characters. 2. As a result of a cluster analysis, urban landscape has five different landscape types. These are: landscapes of medium diversity lacking green area, landscapes of high diversity lacking green area, landscapes rich in green area and with medium diversity, landscapes rich in green area and with high diversity, and landscapes rich in green area and with low diversity. 3. In landscape characters of beauty and harmony, landscapes rich in green area and with medium diversity are more positively evaluated than those rich in green area and with low diversity. This point should be taken into account for planning the urban landscape.

아파트 단지 옥외공간 변천 및 요인 연구

김대현,김대수,신지훈,김순분,Kim, Dae-Hyun,Kim, Dae-Soo,Sin, Ji-Hoon,Kim, Soon-Boon 한국조경학회 2005 韓國造景學會誌 Vol.32 No.6

The purposes of this study were to classify the changing periods of apartment outdoor space in Korea and to clearly understand the specific characteristics of each period. The study has been done through on-site observation of apartment complexes, and through the analysis of housing estate planning techniques, rules and regulations affecting outdoor spaces during the rapidly developing era. The results of this study shows that three major periods with distinct characteristics were found, which were as follows: 1) The first well defined period spans from 1960 to 1990. In this period, apartment construction was rapid, and as a result, quality of housing environments were sacrificed. As little attention was given to the landscapes in apartment complex, they were constructed very simple and identical in outdoor space of apartment complex. This period can be referred to as the 'commonly universal period in apartment outdoor space'. 2) The second period spans from 1991 to 1996, during which time a housing construction project for two million residences was completed in order to significantly stimulate the provision of houses to the general public. As a result, regulations were relaxed causing housing environments to deteriorate. Although apartments were constructed very close together, there was some diversification and experimentation in outdoor styles. This period can be referred to as the 'congestion period of apartment outdoor space'. 3) The third period spans from 1997 to the present. During this time the number of unsold apartments has grown considerably throughout the country. Many different apartment complex marketing strategies have been employed to reduced the glut of unsold apartments. This experimental trend has continued and been well-received since the IMF period. The distinguishing characteristics of this period are the introduction of a rich natural landscape, the increase in communications among residents, the human oriented design, and the refined and elegant design for the outdoor street furnitures. As a result, this period can be named the "differentiation period of apartment outdoor space".

리튬 이온 전지용 리튬 코발트 산화물 양극에서의 삽입 전압과 리튬 이온 전도

김대현,김대희,서화일,김영철,Kim, Dae-Hyun,Kim, Dae-Hee,Seo, Hwa-Il,Kim, Yeong-Cheol 한국전기화학회 2010 한국전기화학회지 Vol.13 No.4

본 연구는 밀도 범함수 이론을 이용하여 Li이온전지에 사용되는 Li코발트 산화물에서의 Li이온 삽입 전압과 전도에 관한 것이다. Li이온은 Li코발트 산화물 원자구조의 각 층을 1개씩 채우거나 한 층을 다 채우고 다음 층을 채울 수 있다. 평균 삽입 전압은 3.48V로 동일하나, 전자가 후자보다 더 유리하였다. 격자상수 c는 Li농도가 0.25보다 작을 때는 증가하였으나, 0.25보다 클 때는 감소하였다. Li농도가 증가하면, Li코발트 산화물에서의 Li이온 전도를 위한 에너지 장벽은 증가하였다. Li이온전지가 방전 중 출력 전압이 낮아지는 현상은 Li농도 증가에 따른 삽입 전압의 감소와 전도 에너지 장벽의 증가로 설명할 수 있었다. We performed a density functional theory study to investigate the intercalation voltage and lithium ion conduction in lithium cobalt oxide for lithium ion battery as a function of the lithium concentration. There were two methods for the intercalation of lithium ions; the intercalation of a lithium ion at a time in the individual layer and the intercalation of lithium ions in all the sites of one layer after all the sites of another layer. The average intercalation voltage was the same value, 3.48 V. However, we found the former method was more favorable than the latter method. The lattice parameter c was increased as the increase of the lithium concentration in the range of x < 0.25 while it was decreased as increase of the lithium concentration in the range of x > 0.25. The energy barrier for the conduction of lithium ion in lithium cobalt oxide was increased as the lithium concentration was increased. We demonstrated that the decrease of the intercalation voltage and increase of the energy barrier as the increase of the lithium concentration caused lower output voltage during the discharge of the lithium ion battery.

$HfCl_4$와 Si (001) 표면에 결합된 두 개의 수산화기와의 상호작용: 제일원리 연구

김대현,김대희,서화일,김영철,Kim, Dae-Hyun,Kim, Dae-Hee,Seo, Hwa-Il,Kim, Yeong-Cheol 한국반도체디스플레이기술학회 2009 반도체디스플레이기술학회지 Vol.8 No.2

Density functional theory was used to investigate the adsorption and reaction of $HfCl_4$ with two hydroxyls on Si (001)-$2{\times}1$ surface in atomic layer deposition (ALD) process. We prepared a reasonable Si substrate which consisted of six inter-dimer dissociated $H_2O$ molecules and two intra-dimer dissociated $H_2O$ molecules. The $HfCl_4$must react with two hydroxyls to be a bulk-like structure. When $HfCl_4$ was adsorbed on a hydroxyl, there was energy benefit of -0.55 eV. Though there was energy loss for $HfCl_4$ to react with H of hydroxyl, thermal energy of ALD chamber would be enough to pass the energy barriers. There were five reaction pathways for $HfCl_4$ to react with two hydroxyls; inter-dimer, intra-dimer, cross-dimer, inter-row, and cross-row. Inter-row, inter-dimer and intra-dimer were relatively favorable among the five reaction pathways based on the energy difference. The electron densities between O and Hf in these three reactions were higher than the others and they had shorter Hf-O and O-O bond lengths than the other two reaction pathways.

비화학양론적 Na⁺β-alumina를 위한 Mg 원자의 치환: 제일원리 계산

김대현,김대희,정용찬,서화일,김영철,Kim, Dae-Hyun,Kim, Dae-Hee,Jeong, Yong-Chan,Seo, Hwa-Il,Kim, Yeong-Cheol 한국재료학회 2010 한국재료학회지 Vol.20 No.2

$Na^+$ ion conductivity can be improved by the substitution of an Mg atom for an Al atom to form a nonstoichiometric $Na^+$ $\beta$-alumina. We performed a first principles study to investigate the most stable substitution site of an Mg atom and the resulting structural change of the nonstoichiometric $Na^+$ $\beta$-alumina. Al atoms were classified as four different layers in the spinel block that are separated by conduction planes in the nonstoichiometric $Na^+$ $\beta$-alumina. The substitution of an Mg atom for an Al atom at a tetragonal site was more favorable than that at an octahedral site. The substitution in the spinel block was more favorable than that close to the conduction plane. This result was well explained by the volume changes of the polyhedrons, by the standard deviation of the Mg-O distance, and by the comparison with bulk MgO structure. Our result indicates that the most preferable site for the Mg atom was the tetrahedral site at the spinel block in the nonstoichiometric $Na^+$ $\beta$-alumina.

파두전탕액(巴豆煎湯液)이 흰쥐의 혈액(血液)에 미치는 실험적(實驗的) 연구(硏究)

김대현,정찬길,김광호,소경순,Kim, Dae-Hyun,Jeong, Chan-Gil,Kim, Kwang-Ho,Soh, Kyeong-Sun 대한약침학회 2005 Journal of pharmacopuncture Vol.8 No.3

In order to Experimental study effects of ${\ulcorner}Triglii\;Semen{\lrcorner}$ on the blood in Rats, we have made rats by administering Animal control chamber for two weeks, then have administered. The results is were summerized as follows: 1. The total cholesterol, triglyceride and Hct, Hb by generally rats oral ingestion by Triglii semen of the sample group were decreased as compared with those of the control group. 2. GOT, GPT by generally rats oral ingestion were increased as compared those of control group. According to the above results, Triglii Semen showed inhibition on decrease of serum total cholesterol and Hb, Hct, WBC, RBC contents as well as inhibition on increase of GOT, GPT.

포장재료의 심리적 특성 분석

김대현,Kim Dae-Hyun 한국조경학회 2004 韓國造景學會誌 Vol.32 No.5

Recently, the importance of choosing correct pavement materials has been increasing in urban spaces and streets. Much research regarding the pavement theory and construction method have been conducted, but analysis in terms of human psychological character has not yet been performed. The purpose of this study is to investigate the psychological characters to 12 pavement materials, that are commonly used in our urban spaces and streets. The results of the psychological character for each pavement material can be summarized as follows: 1. The psychological characters to each pavement material were as follows: ① Clay embodies a natural, traditional, soft and intimate psychological character; ② Pebble stone has a natural, hard, cool and intimate psychological character; ③ Turf grass incorporates an intimate and soft psychological character; ④ Ceramic brick has an artificial and hard psychological character; ⑤ Tile pavement has a modern, artificial, hard and cool psychological character; ⑥ Water permeable concrete has a modern and artificial psychological character; ⑦ Flag stone has a natural psychological character; ⑧ Granite has a modern and artificial psychological character; ⑨ Portland concrete has an artificial and hard psychological character; ⑩ Small compacted brick has an artificial, dynamic and modern psychological character; ⑪ Wood block pavement has a natural and traditional psychological character; ⑫ Asphalt concrete pavement has a modern, hard and artificial character. 2. On the results of the cluster analysis regarding psychological indexes for 12 pavement materials, pavement materials were categorized in 3 clusters. Among them, one cluster was mainly used as the most popular pavement material in our urban spaces and streets. From this point of view, psychological character for pavement material in our urban spaces and streets was not as various as we expected. 3. In conclusion, the proper selection of pavement materials was very important and the factors affecting the human psychological character should be considered in the design of urban spaces and streets.

가려짐 패턴을 이용한 가려짐 영역의 시차 교정에 관한 연구

김대현,최종수,Kim Dae-Hyun,Choi Jong-Soo 대한전자공학회 2005 電子工學會論文誌-SP (Signal processing) Vol.42 No.4

In this paper, we propose new smoothing filters, i.e., occluding patterns that can accurately correct disparities of occluded areas in the estimated disparity map. An image is composed of several layers and each layer presents similar disparity. Furthermore, the distribution of the estimated disparities has a specific direction around the boundary of the occlusion, and this distribution presents the different direction with respect to the left- and the right-based disparity map. However, typical smoothing filters, such as mean filter and median filter, did not take into account those characteristic. So, they can decrease some error, but they cannot guarantee the accuracy of the corrected disparity. On the contrary, occluding patterns can accurately correct disparities of occluded areas because they consider both the characteristic that occlusion occurs and the characteristic that disparities of the occlusion are ranged, from estimated disparity maps with respect to the left and the right images. We made experiments on occluding patterns with some real stereo image set, and as a result, we can correct disparities of occluded areas more accurately than typical smoothing filters did. 본 논문에서 우리는 추정된 시차지도에서 가려짐 영역의 시차를 교정하는 새로운 스무딩 필터인 가려짐 패턴 (occluding patterns)을 제안한다. 영상은 몇 개의 계층으로 구성되어 있고, 각각의 계층은 유사한 시차를 나타낸다. 그리고 추정된 시차들은 가려짐 영역의 경계 주변에서 특정한 방향성을 갖고 분포하며, 이러한 시차 분포의 방향성은 좌우 시차지도에 대해서 서로반대이다. 그러나 평균값 필터 또는 중간값 필터와 같은 기존의 스무딩 필터는 이러한 시차의 분포 특성을 고려하지 않고 스무딩을 수행하기 때문에 오차는 줄일 수 있으나, 교정된 시차의 정확성은 보장되지 않았다. 이와 반대로, 본 논문에서 제안하는 가려짐 패턴은 좌우 영상에서 각각 추정된 시차지도에 대해서 가려짐 영역이 발생하는 특성과 가려짐 영역에서의 시차 분포 특성을 함께 고려하여 정확하게 가려짐 영역의 시차를 교정한다. 본 논문에서 제안한 가려짐 패턴은 다양한 실험 영상에 적용하여 실험하였고, 그 결과 기존의 스무딩 방법에 비해서 정확하게 시차를 교정하는 것을 확인하였다.