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Dynamic Characteristics of the Low-Temperature Decomposition of the C20 Fullerene

Dynamic Characteristics of the Low-Temperature Decomposition of the C20 Fullerene

๋ณธ ๋…ผ๋ฌธ์€ ์ €์˜จ์—์„œ์˜ ํด๋Ÿฌ์Šคํ„ฐ ๋ถ„ํ•ด๋ผ๋Š” ์ „ํ˜•์ ์ธ โ€˜ํฌ๊ท€ ์‚ฌ๊ฑด(rare event)โ€™ ๋ฌธ์ œ์— ๋Œ€ํ•œ ๊ณ„์‚ฐ์  ์ ‘๊ทผ๋ฒ•์„ ์ƒˆ๋กญ๊ฒŒ ์ œ์‹œํ•œ๋‹ค๋Š” ์ ์—์„œ ๊ณผํ•™ยท๊ณตํ•™ ๋ถ„์•ผ์— ์ค‘์š”ํ•œ ์˜๋ฏธ๋ฅผ ๊ฐ€์ง„๋‹ค. ์ „ํ†ต์ ์ธ ๋ถ„์ž๋™์—ญํ•™์€ ์›์žยท๋ถ„์ž์˜ ์›€์ง์ž„์„ ๋ฏธ์‹œ์ ์ธ ์‹œ๊ฐ„ ๋‹จ๊ณ„(ํŽจํ† ์ดˆ ์ˆ˜์ค€)๋กœ ์ง์ ‘ ์ ๋ถ„ํ•จ์œผ๋กœ์จ ์ˆ˜์‹ญ ๋‚˜๋…ธ์ดˆ ์ •๋„์˜ ์‹œ๋ฎฌ๋ ˆ์ด์…˜๋งŒ์ด ํ˜„์‹ค์ ์œผ๋กœ ๊ฐ€๋Šฅํ•˜๋‹ค. ๊ทธ๋Ÿฌ๋‚˜ Cโ‚‚โ‚€ ํ’€๋Ÿฌ๋ Œ๊ณผ ๊ฐ™์ด ์ˆ˜์ดˆยท์ˆ˜๋ถ„ยท์ˆ˜์‹œ๊ฐ„์— ์ด๋ฅด๋Š” ๊ฑฐ์‹œ์  ์ˆ˜๋ช…์„ ๊ฐ–๋Š” ์‹œ์Šคํ…œ์„ ์ง์ ‘ MD๋กœ ๋‹ค๋ฃจ๋ฉด ๊ณ„์‚ฐ ๋น„์šฉ์ด ์ฒœ๋ฌธํ•™์ ์œผ๋กœ ์ฆ๊ฐ€ํ•œ๋‹ค. ์ €์ž๋“ค์€ ์ด๋Ÿฌํ•œ ์‹œ๊ฐ„โ€‘์Šค์ผ€์ผ ๊ฒฉ์ฐจ๋ฅผ ๋ฉ”์šฐ๊ธฐ ์œ„ํ•ด โ€˜MDโ€‘MC ํ˜ผํ•ฉ

Condensed Matter Physics
Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory

Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory

์ด ๋…ผ๋ฌธ์€ ๋ฆฌํŠฌ ๊ธˆ์† ํด๋Ÿฌ์Šคํ„ฐ๋ผ๋Š” ๋น„๊ต์  ๋‹จ์ˆœํ•œ ์•Œ์นผ๋ฆฌ ๊ธˆ์† ์‹œ์Šคํ…œ์„ ์ด์šฉํ•ด ์ „์ž ๋น„๊ตญ์†Œํ™”์™€ ๊ตญ์†Œํ™” ์‚ฌ์ด์˜ ์ „์ด ํ˜„์ƒ์„ ์ •๋Ÿ‰์ ์œผ๋กœ ํƒ๊ตฌํ•œ๋‹ค๋Š” ์ ์—์„œ ์˜๋ฏธ๊ฐ€ ํฌ๋‹ค. ์•Œ์นผ๋ฆฌ ๊ธˆ์† ์›์ž๋Š” ์™ธ๊ณฝ ์ „์ž๊ฐ€ ๋งค์šฐ ํผ์ ธ ์žˆ์–ด ์ž์œ  ์ „์ž ๊ฐ€์Šค ๋ชจ๋ธ์— ๊ทผ์ ‘ํ•œ๋‹ค๋Š” ์ „์ œ ํ•˜์—, ์ €์ž๋“ค์€ ์ด๋Ÿฌํ•œ ํŠน์„ฑ์„ DFT ๊ณ„์‚ฐ์— ์ง์ ‘ ์ ์šฉํ•จ์œผ๋กœ์จ ๊ธฐ์กด ์ž์œ  ์ „์ž ๊ฐ€์Šค ๊ธฐ๋ฐ˜ ๊ตํ™˜โ€‘์ƒ๊ด€ ๊ทผ์‚ฌ์˜ ํƒ€๋‹น์„ฑ์„ ๊ฒ€์ฆํ•œ๋‹ค. ํŠนํžˆ GGAโ€‘DFT์™€ ๋Œ€ํ˜• ๊ฐ€์šฐ์‹œ์•ˆ ๊ธฐ์ €ํ•จ์ˆ˜๋ฅผ ๊ฒฐํ•ฉํ•œ โ€˜NRLMOLโ€™ ๊ตฌํ˜„์€ ์ „์ž ๊ตฌ๋ฆ„์˜ ๋ฏธ์„ธํ•œ ๋น„๋Œ€์นญ์„ฑ์„ ํฌ์ฐฉํ•  ์ˆ˜ ์žˆ์–ด, ์ž‘์€ ํด๋Ÿฌ์Šคํ„ฐ(2 ~ 5์›์ž)๋ถ€ํ„ฐ

Condensed Matter Physics

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