First principles study of the evolution of the properties of neutral and charged phosphorus clusters

摘要: Abstract Geometrical and electronic properties of P n ( =2–15) neutrals, cations anions have been investigated using the density functional method B3LYP. Berny structural optimization frequency analyses are performed with basis 6-311G(d) for both neutrals charged ions. The total energies these clusters used to study evolution their binding energy, relative stability, ionization potentials, electron affinities as a function size. geometrical changes accompanied by corresponding in coordination number. stability exhibits strong even–odd alternations several magic numbers. neutral found be even-numbered local maxima at =2, 4, 14, while cationic anionic preferentially odd-numbered 2 + , 3 − 5 15 being most stable calculated results agree very well all available experimental data on potentials affinities. Frequency indicate that previously proposed ground-state structure 8 9 11 is fact first-order stationary point an imaginary 216i, 81i 118i cm −1 respectively.