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For unusual e(2)@C(60)F(60)(I(h), D(6h), and D(5d)) cage structures with two excess electrons, it is reported that not only the lone pair in singlet state but also two single excess electrons in triplet state can be encapsulated inside the C(60)F(60) cages to form single molecular solvated dielectrons. The interesting relationship between the shape of the(More)
Interesting effects of the cage unit size and number of cage units as well as bridge unit on the static first hyperpolarizabilities (β0) for novel multicage electrides are revealed. (1) The small cage unit C8 systems have larger β0 for cage unit size effect. (2) The β0 increases with increasing cage unit number. (3) The effect of the bridge between cage(More)
The lowest-energy structures of the Al(n)Be (n = 1-13) clusters are obtained and compared with the corresponding Al(n+1) and Al(n+1)(+) (n = 2-13) as well as Al(n)Mg clusters at the B3LYP/aug-cc-pVDZ level. The configurations of Al(n)Be show strong resemblances to those of pure Al(n+1) clusters, and the first three-dimensional ground state in the Al(n)Be(More)
Expanding the non-knot region of the famous Möbius strip with topological one-sided characteristics, an interesting structure of a Möbius basket molecule with all real frequencies was obtained at the B3LYP/6-31G(d) level for the first time. This structure contains six fused five-membered pyrrole rings contrasting with the isolated pentagon rule for the(More)
A new kind of solvated electron systems, sphere-shaped e(-)@C60F60 (I(h)) and capsule-shaped e(-)@C60F60 (D6h), in contrast to the endohedral complex M@C60, is represented at the B3LYP/6-31G(d) + dBF (diffusive basis functions) density functional theory. It is proven, by examining the singly occupied molecular orbital (SOMO) and the spin density map of(More)
The nitrogen edge-doped effect on the structure, dipole moment, and first hyperpolarizability of the supershort single-walled carbon nanotube (5, 0) has been studied systematically. For the nitrogen edge-doped effect on the structure, the mean diameter on the nitrogen-doped side (D(u)) decreases as the number of doped-nitrogen (n) increases (4.044 (1) >(More)
The lowest-energy structures and electronic properties of the BLi(n) (n = 1-7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug-cc-pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rather unsatisfactory. The first three-dimensional ground state in the BLi(n)(More)
The structure and aromaticity of a royal crown-shaped molecule Li(3)-N(3)-Be are studied at the CCSD(T)/aug-cc-pVDZ level. This molecule is a charge-separated system and can be denoted as Li(3) (2+)N(3) (3-)Be(+). It is found that the Li(3) (2+) ring exhibits aromaticity mainly because the Li(3) (2+) ring can share the pi-electron with the N(3) (-3) ring.(More)
To explore the coordination number (around the cation) dependence of the nonlinear optical (NLO) properties in alkalides, this paper studies the structures and large NLO responses of model alkalides, Li(NH3)(n)Na (n = 1-4). At the MP2/aug-cc-pVDZ level, the structural characteristic is determined to be that the Li-Na distance increases (from 3.030 to 4.646(More)