• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Studies of Linear C_nSe~- (1 <= n <= 11) Clusters Produced fromLaser Ablation: Collision-Induced Dissociation and ab Initio Calculations
【24h】

Studies of Linear C_nSe~- (1 <= n <= 11) Clusters Produced fromLaser Ablation: Collision-Induced Dissociation and ab Initio Calculations

机译：激光烧蚀产生的线性C_nSe〜-（1 <= n <= 11）团簇的研究：碰撞诱导的解离和从头算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Small carbon cluster anions doped with single selenium atom C_nSe~- (n=1 to 11) were produced by laser ablating the mixture of selenium and carbon powders7 and were recorded by mass spectrometry. Distribution of the doped cluster ions was found to vary with the mixed ratios of the sample, but only the cluster with even number of carbon atoms could be produced in the experiment. Experiment of collision-induced dissociation (CID) verified molecular formulas of the selenium polycarbon clusters and found that they tend to lose a Se atom (for smaller size) or a CSe unit (for larger size). To examine the odd/e~en alternation effect and other structural features, the cluster ions were further investigated by ab initlo calculations with ROHF and B3LYP methods using 6~3lG* basis set. Based on the studies of other C_nX~- clusters and statistical distribution of the CASe clusters, geometry of the clusters was assumed to be linear chain with the selenium atom locating at its terminal and was fully optimized in the calcuIation~ The calculated total energy~ vertical electron detachment energy and fragmentation energy, bond length, and other structural parameters exhibit the alternation effect,showing that C_nSe~- clusters with even n are more stable than the odd clusters, in a gt~od consistency with themass spectrometric observation. The structural difference between opposite parties of C_nSe~- is found to reduce following the increasing number of carbon atoms. The theoretical investigalion also shows that electron correlation has to be considered in the calculation and the result obtained by the density function method is sufficient to describe the structural features of C_nSe~- clusters. Besides, dissociation energies of six dissociation channels, losing C, C_2, C_3, CSe, C_2se, or Se fragment, were calculated for C_nSe~- anions and the result also exhibits the parity effect and matches well with the CID experimental observation.
机译：通过激光烧蚀硒和碳粉的混合物7，制得了掺杂有单个硒原子C_nSe〜-（n = 1至11）的小碳簇阴离子，并通过质谱记录。发现掺杂簇离子的分布随样品的混合比而变化，但是在实验中只能产生具有偶数碳原子的簇。碰撞诱导解离（CID）实验验证了硒碳簇的分子式，发现它们倾向于失去Se原子（对于较小的尺寸）或CSe单元（对于较大的尺寸）。为了检查奇数/电子交替效应和其他结构特征，通过使用6〜3lG *基集的ROHF和B3LYP方法从头计算，进一步研究了簇离子。根据对其他C_nX〜-团簇和CASe团簇的统计分布的研究，假定团簇的几何形状为线性链，硒原子位于其末端，并且在计算中进行了充分优化〜计算出的总能量〜垂直电子离解能和碎片能，键长以及其他结构参数表现出交替效应，表明具有偶数n的C_nSe〜-团簇比奇数簇更稳定，与质谱法观测的一致性。发现随着碳原子数量的增加，C_nSe〜-的相对方之间的结构差异减小。理论研究还表明，在计算中必须考虑电子相关性，并且通过密度函数法获得的结果足以描述C_nSe〜-团簇的结构特征。此外，计算了六个解离通道的解离能，即C，C_2，C_3，CSe，C_2se或Se碎片丢失的C_nSe〜-阴离子，其结果也显示出奇偶效应，与CID实验观察结果吻合良好。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号