Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters
文献类型：期刊论文
| 作者 | Hu, LD; Su, KH; Yue, H; Wang, X; Deng, JL; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2005-12-09 |
| 卷号 | 756页码:205-213 |
| 关键词 | CnN2n (n= density functional theory time dependent B3PW91 G3MP2 geometry and frequency excited states enthalpy of formation ionization potential electron affinity combustion enthalpy bond breaking energy 2-5) clusters |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2005.09.011 |
| 英文摘要 | Four new CnN2n (n=2-5) clusters are predicted to be stable by geometry optimization and vibration frequency verifications at B3PW91/ 6-31G* density functional (DFT) level. These clusters are in high symmetry (D-nh) and are energetic species. Three low-lying vertical electronic excitation energies are predicted by the time dependent (TD) B3PW91/6-31G* calculations. By employing accurate model chemistry method at G3MP2 level, the following thermo-chemical properties are predicted quantitatively at 298.15 K and standard pressure. Enthalpies of formation are 916.1, 1275.7, 1455.5, and 1679.1 kJ/mol for n=2-5, respectively. Adiabatic ionization potentials for C2N4, C3N6 and C4N8 are 954.7, 973.2 and 924.8 kJ/mol. Vertical ionization potentials are 982.3, 1017.7, 961.6 and 981.4 kJ/mol. Electron affinities are 82.2, 88.3, 113.0 and 145.0 kJ/mol. Combustion enthalpies are - 1726.2, -2491.0, -3075.8 and -3704.6 kJ/mol for n=2-5, respectively. Four categories of bond breaking types and energies are discussed. (c) 2005 Elsevier B.V. All rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; AB-INITIO ; GEOMETRY OPTIMIZATION ; ELECTRON-AFFINITIES ; VIBRATIONAL-SPECTRA ; EXCITATION-ENERGIES ; MODEL CHEMISTRY ; MOLLER-PLESSET ; MOLECULES ; APPROXIMATION |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000234161100026 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/25468]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Su, KH |
| 作者单位 | 1.Northwestern Polytech Univ, Sch Sci, Xian 710072, Shaanxi, Peoples R China 2.Northwest Univ, Inst Modern Phys, Xian 710068, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hu, LD,Su, KH,Yue, H,et al. Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,756:205-213. |
| APA | Hu, LD,Su, KH,Yue, H,Wang, X,Deng, JL,&Wen, ZY.(2005).Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,756,205-213. |
| MLA | Hu, LD,et al."Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 756(2005):205-213. |
入库方式： OAI收割
来源：近代物理研究所
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