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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Structure and Dynamics of the Self-Assembled Monolayer at the Nanoscale

2014년 9월 3일 12시 49분 00초
PHYS1-3 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
목 10시 : 00분
물리화학 - Computational Chemistry in Materials and Biology
저자 및
부산대학교 나노소재공학과, Korea
Using molecular dynamics simulations, we show that the minimum diameter of ordered self-assembled monolayer (SAM) structures of alkanethiols on Au(111) is 1.9 nm at room temperature. The tilt direction of the alkyl chain precesses around the center of the nanoscale SAM. We also investigate the nanometer-wide SAM lines. The packing structure in the SAM line was compared with that in a bulk SAM. A stable SAM line must be at least 1.7 nm wide, and two lines can merge if they are less than 3.0 nm apart. This probably sets the ultimate resolution of SAM patterns. We studied the evolution of a droplet of 1-octadecanethiol into a circular island of SAM. The packing of sulfur atoms preceded the alignment and packing of alkyl chains. The SAM islands resembled the bulk SAM, but it contained defects where the molecules were standing upside down on the surface. We found two mechanisms pertaining to the growth of a SAM island in the direct-write lithography. In the first mechanism, the molecules penetrated into the SAM islands by pushing away the molecules below. In the other mechanism, the molecules diffused, reached the periphery of the SAM islands, and slid down to the surface. The chemisorption of sulfur atoms made the present droplet spread more slowly than a droplet interacting nonspecifically with a surface. A droplet laterally moving across the surface was also simulated to emulate the growth of a SAM line. The alkyl chains of the SAM line were directed preferentially toward the line direction.