宽氢化学势范围内烃分子的结构和能量
Structures and energetics of hydrocarbon molecules in a wide hydrogen chemical potential range
摘要：
本文报道了烃分子C_{m} H_{n}（m=1-18; n=0- 2 m +2）的最低能量结构。在宽的氢化学势范围内检查结构。采用遗传算法结合Brenner经验势进行搜索。由此产生的低能结构进行了进一步的从头计算量子化学计算研究。最低的能量结构与几个额外的低能量结构进行比较。这一结果可望为一些天文光谱的解析和纳米金刚石薄膜的成核生长提供有用的信息。
英文摘要：
We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical potential is applied for the search. The resultant low-energy structures are further studied by ab initio quantum chemical calculations. The lowest-energy structures are presented with several additional low-energy structures for comparison. The results are expected to provide useful information for some unresolved astronomical spectra and the nucleation of growth of nano-diamond film.
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