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VxOy^q团簇按照△=2y＋q-5x值进行分类
  • ISSN号：1674-0068
  • 期刊名称：《化学物理学报》
  • 时间：0
  • 分类：O[理学]
  • 作者机构：[1]中国科学院化学研究所分子动态与稳态结构国家重点实验室、北京分子科学国家实验室,北京100190, [2]中国科学院化学研究所高分子物理与化学国家重点实验室,北京100190
  • 相关基金：This work was supported by the Hundred Talents Fund of the Chinese Academy of Sciences and the National Natural Science Foundation of China （No.20803083 and No.20933008）.
作者： 马艳平[1,2], 赵艳霞[1], 李子玉[1], 丁迅雷[1], 何圣贵[1]
关键词： 钒氧化物, 基态构型, 密度泛函理论计算, 氧化指数, 成键性质, Vanadium oxide cluster, Ground state structure, Density functional calculation, Oxidation index, Bonding character
中文摘要：

按照团簇的氧化指数，对钒氧化物团簇VxOy^q（x≤8，q=0，±1）进行了分类（钒氧化物的氧化指数△=2y＋q-5x）．密度泛函理论计算结果表明，氧化指数相同的团簇倾向于具有相似的成键方式、电子结构和反应活性．根据这一规律，提出了V2O6和V3O6＋新的可能的基态构型．在钒氧化物体系上的成功应用，表明这种分类方法可以有效地应用于研究前过渡金属氧化物团簇的成键性质．

英文摘要：

Vanadium oxide clusters VxOy^q（x≤8, q=0, ±1） are classified according to the oxidation index （△=2y＋q-5x） of each cluster. Density functional calculations indicate that clusters with the same oxidation index tend to have similar bonding characters, electronic structures, and reactivities. This general rule leads to the findings of new possible ground state struc- tures for V206 and V3O6＋ clusters. This successful application of the classification method on vanadium oxide clusters proves that this method is very effective in studying the bonding properties of early transition metal oxide clusters.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 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,美国科学引文索引（扩展库）,英国科学文摘数据库,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）,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:4282