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二元合金团簇CoGen^-（n=1—12）的结构和稳定性
  • ISSN号：0251-0790
  • 期刊名称：《高等学校化学学报》
  • 时间：0
  • 分类：O641[理学—物理化学;理学—化学]
  • 作者机构：[1]中国科学院化学研究所,分子反应动力学国家重点实验室,北京100080
  • 相关基金：国家自然科学基金（批准号：20203020,20433080）资助.
作者： 陈建成[1], 邢小鹏[1], 唐紫超[1], 高振[1]
关键词： CoGen^-团簇, 密度泛函理论, 结合能, 电子亲和势(EA), 分态密度, CoGen^- cluster, Density functional theory, Electronic affinity energy, EA values, PDOS
中文摘要：

用密度泛函（DFT）方法与反射式飞行时间质谱及光电子能谱的实验结果相结合，研究了二元合金团簇负离子CoGen^-（n=1～12）的结合能、几何结构与电子结构．理论计算得到的电子亲和势（B）光电子能谱测量的结果符合得较好．通过分态密度（PDOS）分析了s，p和d轨道电子的相互作用规律．讨论了团簇的稳定性，认为CoGe10^-具有幻数团簇的性质．

英文摘要：

The electronic affinity energies, EA values, geometric and electronic structures of CoGen^- （ n = 1 - 12 ） clusters are studied experimentally and theoretically. The EA values measured by a photoelectron spectroscopy agree with the computational ones for CoGe8^-, CoGe9^- and CoGe10^-. From the PDOS, the interactions of p, d and s electrons were analyzed. The stability of CoGen^- was discussed and CoGe10^- was considered as a cluster with magic number.

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期刊信息
  • 《高等学校化学学报》
  • 北大核心期刊（2011版）
  • 主管单位:中华人民共和国教育部
  • 主办单位:吉林大学 南开大学
  • 主编：周其凤
  • 地址：吉林大学南胡校区
  • 邮编：130012
  • 邮箱：cjcu@jlu.edu.cn
  • 电话：0431-88499216
  • 国际标准刊号：ISSN：0251-0790
  • 国内统一刊号：ISSN：22-1131/O6
  • 邮发代号:12-40
  • 获奖情况:
  • 首届及第二届国家期刊奖,连续两届“百种中国杰出学术期刊”,中国期刊方阵“双高”期刊
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国工程索引,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:50676