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论文类型： 期刊论文

发表时间： 2011-11-14

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： Scopus、SCIE、EI、PubMed

卷号： 135

期号： 18

页面范围： 184305

ISSN号： 0021-9606

关键字： ab initio calculations; atomic clusters; bonds (chemical); electron affinity; genetic algorithms; ground states; ionisation potential; negative ions; photoelectron spectra; sodium compounds

摘要： The ground state structures of neutral and anionic clusters of NanSim (1 <= n <= 3, 1 <= m <= 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of NanSim clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral NanSim clusters are usually well separated by the Si-m skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. (C) 2011 American Institute of Physics. [doi:10.1063/1.3660354]