аЯрЁБс>ўџ /1ўџџџ.џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџьЅС` №RПŠbjbjц‡ц‡2„э„эŠџџџџџџЄ m Ў,,,,,ь ю ю ю ю ю ю $hƒ: В В В  ,,л' F F F В j,,ь F В ь F F F ,  р‘cЏйЩ F ь = 0m F Н& НF F "Нh „hoJF Й<ѕН  < m В В В В d|„|џџџџ Nanotechnology Innovation via ComputationsZhongfang ChenDepartment of Chemistry, University of Puerto Rico, San Juan, PR 00923, USAComputationally-based theoretical modeling and simulations are playing an increasingly important role in the development of modern science and technology developments, especially in the innovations of nanotechnology. In this talk, I will discuss and demonstrate the powerfulness of atomistic simulations as tools of nanotechnology innovation. (1) To achieve stable spherical clusters: general principles and experimental confirmationsHighly symmetrical and chemically (quasi)inert clusters have long been sought since they may serve as ideal building blocks for tailored nanomaterials. General principles for designing stable highly symmetrical clusters are proposed. The applicability of these design principles was confirmed by our designed gas phase experiments, and also is illustrated by many literature examples of diverse systems. Following our principles, many more highly stable spherical clusters were designed and synthesized by other groups. (2) Band structure engineering of carbon and boron nitride nanotubes By controlling the chemical modification ratios, it is possible to engineer the electronic structures of one-dimensional (1D) nanostructures, for example, changing metallic carbon tubes to nonmetallic ones, and converting the insulating boron nitride nanotubes into p-type semiconductors, even p-type conductors. The controllability of the electronic and transport properties of these 1D nanomaterials endows them great potential applications in nanoelectronics. (3) Elucidating the correct ground states of [n]cyclacenes and short zigzag nanotubesThe electronic ground states of [n]cyclacenes, as well as short-zigzag nanotubes are open-shell singlets, rather than triplets. The radical character may contribute to the difficulties in synthesizing [n]cyclacenes.*+:QSln…†СХЩЬаны^ _ g j а б л н о ькЬЗЁЗЁЗЁ”‡”‡”‡”‡zmcmYLYmh§kчhgCьOJQJ^JhgCьOJQJ^Jh„XeOJQJ^Jh§kчhЧt<OJQJ^Jh§kчh}ыOJQJ^Jh§kчhAgДOJQJ^Jh§kчhb\OJQJ^J+ha4€ha4€CJKHOJPJQJnHo(tH(ha4€ha4€CJKHOJPJQJnHtHha4€ha4€OJQJ^Jo(#hš.75CJOJQJ\^JaJo(&h§kчhš.75CJOJQJ\^JaJ+:†о : C ‰ [БВŠїїыулгЫгЙЙЙЦ/gdr2lЦџYк$a$gdЦШ$a$gd§kч$a$gdЅы$a$gd}ы $7$8$H$a$gda4€$a$gdЧt< Šўо х ц э ю є ѕ ў џ     , - G ˆ ‰ ђ -6)*[\]_owБВ‰ŠѓщѓщѓщѓщѓщѓщѓщѓщѓмѓЯТЯТИТЈ›Ј›Ž›~Јe0h§kчh§kчCJKHOJPJQJ^JaJnHtHhr2hr2CJOJQJ\aJh“tСCJOJQJ\aJhr2CJOJQJ\aJhЁPŒhr2CJOJQJ\aJh§kчOJQJ^Jh§kчh§kчOJQJ^Jh§kчhаiSOJQJ^Jh§kчhЦШOJQJ^JhЅыOJQJ^Jh§kчh47!OJQJ^J"0182PА‚. 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