By means of XPS, a new O1s peak which reflects the lattice oxygen on A_2BO_4-typecompounds is discovered, suggesting that the lattice oxygen might have two energy states on thistype of material.
This paper presents a character table of S_4 wr S_2 wreath product group.Using this character table,~1H or ^(13)C NMR spectra analysis of molecula with S_4[S_2]symmetry,especially simplification of the secular determi...This paper presents a character table of S_4 wr S_2 wreath product group.Using this character table,~1H or ^(13)C NMR spectra analysis of molecula with S_4[S_2]symmetry,especially simplification of the secular determinant equation will be easy to carry out. Molecules with S_4[S_2]symmetry,are exemplified by octaphenylcyclo- tetrasiloxane and 2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine chromium (Ⅲ)chloride.展开更多
The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, ele...The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. They all have 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heats of formation have been calculated using isodesmic reactions, and the values of C48N12 and C48B12 are 3812.0 and 3423.8 kJ mo1-1, respectively. According to the estimated band gaps for their fcc solid, they are all semiconducting materials, like C60, especially C48B12-based fcc solid.展开更多
We investigate the phenomena of spontaneous symmetry breaking for φ^4 model on a square lattice in the parameter space by using the potential importance samplingmethod, which was proposed by Milchev, Heermann, and Bi...We investigate the phenomena of spontaneous symmetry breaking for φ^4 model on a square lattice in the parameter space by using the potential importance samplingmethod, which was proposed by Milchev, Heermann, and Binder [J. Star. Phys. 44 （1986） 749]. The critical values of the parameters allow us to determine the phase diagram of the model. At the same time, some relevant quantifies such as susceptibility and specific heat are also obtained.展开更多
文摘By means of XPS, a new O1s peak which reflects the lattice oxygen on A_2BO_4-typecompounds is discovered, suggesting that the lattice oxygen might have two energy states on thistype of material.
文摘This paper presents a character table of S_4 wr S_2 wreath product group.Using this character table,~1H or ^(13)C NMR spectra analysis of molecula with S_4[S_2]symmetry,especially simplification of the secular determinant equation will be easy to carry out. Molecules with S_4[S_2]symmetry,are exemplified by octaphenylcyclo- tetrasiloxane and 2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine chromium (Ⅲ)chloride.
基金supported by the Natural Science Foundation of Shandong Province (No. ZR2011BM022)
文摘The molecule with Th symmetry is rare. Two C60-1ike molecules C48N12 and C48B12 with rare Th symmetry have been reported here, which is an approach to seek for the molecule with rare Th symmetry. Their structural, electronic, vibrational, NMR, and thermodynamic properties have been calculated at the B3LYP/6-31G（d） level of theory. Vibrational modes have been assigned according to their symmetry. They all have 73 independent vibrational modes： 22 IR-active modes with Tu symmetry and 37 Raman-active modes with Ag, Eg and Tg symmetry, respectively. The heats of formation have been calculated using isodesmic reactions, and the values of C48N12 and C48B12 are 3812.0 and 3423.8 kJ mo1-1, respectively. According to the estimated band gaps for their fcc solid, they are all semiconducting materials, like C60, especially C48B12-based fcc solid.
文摘We investigate the phenomena of spontaneous symmetry breaking for φ^4 model on a square lattice in the parameter space by using the potential importance samplingmethod, which was proposed by Milchev, Heermann, and Binder [J. Star. Phys. 44 （1986） 749]. The critical values of the parameters allow us to determine the phase diagram of the model. At the same time, some relevant quantifies such as susceptibility and specific heat are also obtained.
