Electronic structure of P10 cluster

Xu Ri Huang; Jian Nan Feng; Ze Sheng Li; Chia Chung Sun; Gang Zhang

Electronic structure of P₁₀ cluster

Xu Ri Huang, Jian Nan Feng, Ze Sheng Li, Chia Chung Sun, Gang Zhang

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

Using Gaussian-94 ab initio program, the three configurations of P₁₀ cluster with C_2v, D_5h and C_3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P₁₀(C_3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P₁₀(C_3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P₁₀(D_5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

Original language	English (US)
Pages (from-to)	x30-1118
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	17
Issue number	7
State	Published - 1996

All Science Journal Classification (ASJC) codes

General Chemistry

Cite this

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title = "Electronic structure of P10 cluster",

abstract = "Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.",

author = "Huang, {Xu Ri} and Feng, {Jian Nan} and Li, {Ze Sheng} and Sun, {Chia Chung} and Gang Zhang",

year = "1996",

language = "English (US)",

volume = "17",

pages = "x30--1118",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press",

number = "7",

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TY - JOUR

T1 - Electronic structure of P10 cluster

AU - Huang, Xu Ri

AU - Feng, Jian Nan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

AU - Zhang, Gang

PY - 1996

Y1 - 1996

N2 - Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

AB - Using Gaussian-94 ab initio program, the three configurations of P10 cluster with C2v, D5h and C3v, symmetries are performed with full geometric optimization by choosing 6-31G*basis set. The relative energy values of the three configurations show that cluster P10(C3v) possesses a thermodynamic stability; the energy gaps between HOMO and LUMO show that cluster P10(C3v) possesses dynamic stability. On the contrary, the LUMO's energy value of cluster P10(D5h) is lower than that of the others. It is easier to obtain electrons to become the negative ion.

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M3 - Article

AN - SCOPUS:2842544661

SN - 0251-0790

VL - 17

SP - x30-1118

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 7

ER -

Electronic structure of P₁₀ cluster

Abstract

All Science Journal Classification (ASJC) codes

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