Parity alternation of ground-state Pn- and P n+ (n = 3-15) phosphorus clusters

M. D. Chen; Q. B. Chen; J. Liu; L. S. Zheng; Q. E. Zhang; C. T. Au

doi:10.1021/jp0669355

Parity alternation of ground-state P_n^- and P _n⁺ (n = 3-15) phosphorus clusters

M. D. Chen^*, Q. B. Chen, J. Liu, L. S. Zheng, Q. E. Zhang, C. T. Au

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

19 Citations (Scopus)

Abstract

The ground-state structures of neutral, cationic, and anionic phosphorus clusters P_n, P_n⁺, and P_n^- (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The P_n⁺ and P_n^- (n = 3-15) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies.

Original language	English
Pages (from-to)	216-222
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	2
DOIs	https://doi.org/10.1021/jp0669355
Publication status	Published - 18 Jan 2007

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Physical and Theoretical Chemistry

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@article{573f47df61334700b5172392550a49fa,

title = "Parity alternation of ground-state Pn- and P n+ (n = 3-15) phosphorus clusters",

abstract = "The ground-state structures of neutral, cationic, and anionic phosphorus clusters Pn, Pn+, and Pn- (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The Pn+ and Pn- (n = 3-15) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies.",

author = "Chen, {M. D.} and Chen, {Q. B.} and J. Liu and Zheng, {L. S.} and Zhang, {Q. E.} and Au, {C. T.}",

note = "This work was supported by the National Science Foundation of China (Grants 20473061 and 20533020). ",

year = "2007",

month = jan,

day = "18",

doi = "10.1021/jp0669355",

language = "English",

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TY - JOUR

T1 - Parity alternation of ground-state Pn- and P n+ (n = 3-15) phosphorus clusters

AU - Chen, M. D.

AU - Chen, Q. B.

AU - Liu, J.

AU - Zheng, L. S.

AU - Zhang, Q. E.

AU - Au, C. T.

N1 - This work was supported by the National Science Foundation of China (Grants 20473061 and 20533020).

PY - 2007/1/18

Y1 - 2007/1/18

N2 - The ground-state structures of neutral, cationic, and anionic phosphorus clusters Pn, Pn+, and Pn- (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The Pn+ and Pn- (n = 3-15) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies.

AB - The ground-state structures of neutral, cationic, and anionic phosphorus clusters Pn, Pn+, and Pn- (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The Pn+ and Pn- (n = 3-15) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies.

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U2 - 10.1021/jp0669355

DO - 10.1021/jp0669355

M3 - Journal article

AN - SCOPUS:33847169870

SN - 1089-5639

VL - 111

SP - 216

EP - 222

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 2

ER -

Parity alternation of ground-state P_n^- and P _n⁺ (n = 3-15) phosphorus clusters

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