The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium...The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium. The plasma screening of the Coulomb interaction is described by the Debye-Hiickel potential and the interaction between the valence electron and the atomic core is described by a model potential. The electron energies and wave functions for both the bound and continuum states are calculated by solving the SchrSdinger equation numerically using the symplectic integrator. The oscillator strengths, partial-wave, and total static dipole polarizabilities of the ground state and n ≤ 3 excited states of the lithium atom are calculated. Comparison of present results with those of other authors, when available, is made. The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions, especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a0, which is associated with the Cooper minima.展开更多
The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the pola...The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital -- the lowest occupied molecular orbital (HOMO-LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO-LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO-LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed.展开更多
The mechanism of single-walled carbon nanotubes (SWCNTs) aligning in the direction of external electric field is studied by quantum mechanics calculations. The rotational torque on the carbon nanotubes is proportion...The mechanism of single-walled carbon nanotubes (SWCNTs) aligning in the direction of external electric field is studied by quantum mechanics calculations. The rotational torque on the carbon nanotubes is proportional to the difference between the longitudinal and transverse polarizabilities and varies with the angle of SWCNTs to the external electric field. The longitudinal polarizability increases with second power of length, while the transverse polarizability increases linearly with length. A zigzag SWCNT has larger longitudinal and transverse polarizabilities than an armchair SWCNT with the same diameter and the discrepancy becomes larger for longer tubes.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11005049,10979007,and 10974021)
文摘The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium. The plasma screening of the Coulomb interaction is described by the Debye-Hiickel potential and the interaction between the valence electron and the atomic core is described by a model potential. The electron energies and wave functions for both the bound and continuum states are calculated by solving the SchrSdinger equation numerically using the symplectic integrator. The oscillator strengths, partial-wave, and total static dipole polarizabilities of the ground state and n ≤ 3 excited states of the lithium atom are calculated. Comparison of present results with those of other authors, when available, is made. The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions, especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a0, which is associated with the Cooper minima.
基金supported by the National Natural Science Foundation of China (Grant Nos 10804101 and 10774104)the Foundation of Key Laboratory of National Defense Science and Technology of Plasma Physics,China (Grant No 9140C6805020806)
文摘The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital -- the lowest occupied molecular orbital (HOMO-LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO-LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO-LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed.
基金Supported by the National Basic Research Programme of China under Grant No 2007CB936204, the Ministry of Education of China under Grant No 705021 and IRT0534, the National Natural Science Foundation of China under Grant No 10732040, and the Natural Science Foundation of Jiangsu Province.
文摘The mechanism of single-walled carbon nanotubes (SWCNTs) aligning in the direction of external electric field is studied by quantum mechanics calculations. The rotational torque on the carbon nanotubes is proportional to the difference between the longitudinal and transverse polarizabilities and varies with the angle of SWCNTs to the external electric field. The longitudinal polarizability increases with second power of length, while the transverse polarizability increases linearly with length. A zigzag SWCNT has larger longitudinal and transverse polarizabilities than an armchair SWCNT with the same diameter and the discrepancy becomes larger for longer tubes.