Study on structural properties of nanoclusters using Basin-Hopping Monte Carlo and molecular dynamics = 몬테카를로법과 분자동역학을 이용한 나노클러스터의 구조 특성에 관한 연구

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Nanoclusters that consist of at least several tens to several thousands of atoms have recently attracted considerable attention, firstly, because of their unusual thermodynamic properties, such as a lower melting point and surface melting and, secondly, because of their unique structures, such as icosahedrons, decahedrons, truncated octahedrons and even core-shell structures. In recent days, new structures have been identified like nanodisk, nanotriangle, nanocube, truncated tetrahedron. Among them, nanotriangle has attracted considerable attention because of the special structural property. The shape of metal or semiconductor nanoparticles has received intensive attention in recent years due to its strong effect on the physical and chemical, including optical, electronic, magnetic and catalytic, properties of the nanomaterials. For silver, preparation of different shaped nanoparticles has attracted special interest in optics, surface enhanced Raman spectroscopy (SERS), and biological labeling and diagnosis applications because shape has been found to be a very sensitive factor in controlling the surface plasmon oscillation of particles. For example, based on the study of the plasmon resonance optical spectrum of individual nanoparticles, Schultz et al. have shown that triangular particles can display peak plasmon resonance wavelengths mainly in the range of 600-700 nm while pentagons display in the range of 500-560 nm. Mirkin et al. have also succeeded in the preparation of triangular nanoprisms, which displayed a strong in-plane dipole plasmon resonance at 670 nm. Note that these properties cannot be obtained using spherical particles through changing the sizes. In this study, the basin-hopping Monte Carlo algorithm was modified to more effectively determine a global minimum structure in pure and binary metallic nanoclusters. For a pure metallic $Ag_{55}$ nanocluster, the newly developed quadratic basin-hopping Monte Carlo algorithm is 3.8 times more ...
Lee, Hyuck-Moresearcher이혁모researcher
한국과학기술원 : 신소재공학과,
Issue Date
303604/325007  / 020035095

학위논문(박사) - 한국과학기술원 : 신소재공학과, 2008. 8., [ iii, 112 p. ]


Monte Carlo; Molecular Dynamics; nanocluster; structural property; nanotriangle; 몬테카를로; 분자 동역학; 나노클러스터; 구조 특성; 나노 트라이앵글

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