A Parallel Study on (BN)n and (HAlNH)n (n=11-22) Clusters: Geometry and Stability
JIAN Guo-Qiang, CHEN Xin, HU Zheng
Key Laboratory of Mesoscopic Chemistry of MOE and Jiangsu Provincial Lab for Nanotechnology, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093
A Parallel Study on (BN)n and (HAlNH)n (n=11-22) Clusters: Geometry and Stability
JIAN Guo-Qiang, CHEN Xin, HU Zheng
Key Laboratory of Mesoscopic Chemistry of MOE and Jiangsu Provincial Lab for Nanotechnology, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093
摘要A parallel study on (BN)n and (HAlNH)n (n=11-22) clusters is presented herein with ab initio HF/6-31G* method. Two types of structures, i.e. cage-like and needle-shaped, are constructed. The calculated results indicate that the classical cage-like geometry is energetically more favourable for (BN)n while the needle-shaped (HAlNH)n structures are more stable than their cage-like counterparts. It is suggested that the nanostructures with higher structural similarity to the corresponding bulk phases possess greater stability. This idea leads to the viable way to intercept segment from bulk materials to construct models for theoretical study of complex nanostructures.
Abstract：A parallel study on (BN)n and (HAlNH)n (n=11-22) clusters is presented herein with ab initio HF/6-31G* method. Two types of structures, i.e. cage-like and needle-shaped, are constructed. The calculated results indicate that the classical cage-like geometry is energetically more favourable for (BN)n while the needle-shaped (HAlNH)n structures are more stable than their cage-like counterparts. It is suggested that the nanostructures with higher structural similarity to the corresponding bulk phases possess greater stability. This idea leads to the viable way to intercept segment from bulk materials to construct models for theoretical study of complex nanostructures.
(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
引用本文:
JIAN Guo-Qiang;CHEN Xin;HU Zheng. A Parallel Study on (BN)n and (HAlNH)n (n=11-22) Clusters: Geometry and Stability[J]. 中国物理快报, 2009, 26(3): 33601-033601.
JIAN Guo-Qiang, CHEN Xin, HU Zheng. A Parallel Study on (BN)n and (HAlNH)n (n=11-22) Clusters: Geometry and Stability. Chin. Phys. Lett., 2009, 26(3): 33601-033601.
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