相关论文: Apparent Reversal of Molecular Orbitals Reveals En…

Freezing of charged colloids on square or triangular two-dimensional periodic substrates has been recently shown to realize a rich variety of orientational orders. We propose a theoretical framework to analyze the corresponding structures.…

Using low-temperature scanning tunneling microscopy we find that perylenetetracarboxylic-dianhydride on Au(788) exhibits three coexisting adsorption phases. Single-molecule tunneling spectroscopy reveals orbital energies, which differ in…

Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…

The ability to directly follow and time resolve the rearrangement of the nuclei within molecules is a frontier of science that requires atomic spatial and few-femtosecond temporal resolutions. While laser induced electron diffraction can…

Charge-state transitions of a single Cu-phthalocyanine molecule adsorbed on an insulating layer of NaCl on Cu(111) are probed by means of alternate charging scanning tunneling microscopy. Real-space imaging of the electronic transitions…

The recent progress towards production of near-ground state quantum-degenerate molecules raises the issue of how such "small" molecules behave in an optical lattice. In this Letter we show that the coupling of the molecular orientation to…

We show theoretically that carriers confined in semiconductor colloidal nanoplatelets (NPLs) sense the presence of neighbor, cofacially stacked NPLs in their energy spectrum. When approaching identical NPLs, the otherwise degenerate energy…

Two-dimensional colloidal suspensions exposed to periodic external fields exhibit a variety of molecular crystalline phases. There two or more colloids assemble at lattice sites of potential minima to build new structural entities, referred…

Molecules with unpaired spins (radicals) offer promising alternatives to closed-shell molecules as they are less limited regarding the spin statistics in their electroluminescence. Here, we combine scanning tunneling microscopy induced…

For reasonable parameters a hole bound to a Na^{+} acceptor in Ca_{2-x}Na_{x}CuO_{2}Cl_{2} has a doubly degenerate ground state whose components can be represented as states with even (odd) reflection symmetry around the x(y) -axes. The…

We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…

The structure of the tilted phase of monolayer-protected nanoparticles is investigated by means of a simple Ginzburg-Landau model. The theory contains two dimensionless parameters representing the preferential tilt angle and the ratio…

We analyze theoretically the entanglement between two non-planar and light identical molecules (e.g., pyramidal as $NH_3$) that present inversion doubling due to the internal spatial inversion of their nuclear conformations by tunneling.…

We investigate the coupling of a nanomechanical oscillator in the quantum regime with molecular (electric) dipoles. We find theoretically that the cantilever can produce single-mode squeezing of the center-of-mass motion of an isolated…

Half-cycle laser pulse is applied on an absorbed molecule to investigate its alignment and orientation behavior. Crossover from field-free to hindered rotation motion is observed by varying the angel of hindrance of potential well. At small…

We demonstrate that angle-resolved soft x-ray spectroscopy can resolve absorption by inequivalent oxygen sites and by different orbitals belonging to the same site in NaV2O5. By rotating the polarization direction, we see a dramatic change…

Anisotropic particles oriented in a specific direction can act as artificial atoms and molecules, and their controlled assembly can result in a wide variety of ordered structures. Towards this, we demonstrate the orientation transitions of…

Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the…

Understanding the intermolecular interactions and utilize these interactions to effectively control the transport behavior of single molecule is the key step from single molecule device to molecular circuits1-6. Although many single…