相关论文: TCNQ self-assembly driven by molecular coverage ov…

We theoretically study the influence of impurity scattering on the electric and thermal transport of borophane layer, a two-dimensional anisotropic Dirac semi-metal with two tilted and anisotropic Dirac cones. In a systematic framework, we…

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its…

The adsorption behavior of toxic gas molecules (NO, CO, NO2, and NH3) on graphene-like BC3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies,binding…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…

Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and…

The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, rVV10) or empirical…

A first-principles study of small CdnSen Quantum Dots (QD) ('n' =6, 12, 13, and 33) has been performed for application to QD solar cell development. We separately assess the effects of the particle size and the passivating ligands upon the…

Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…

The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…

Two-dimensional group III monochalcogenides have recently attracted quite attention for their wide spectrum of optical and electric properties, being promising candidates for optoelectronic and novel electrical applications, however in…

We achieve, at room temperature, conductance enhancements over two orders of magnitude in single molecule circuits formed with polycyclic benzoquinoidal (BQn) diradicals upon increasing molecular length by ~0.5 nm. We find that this extreme…

Recently, a new type of two-dimensional layered material, i.e. C3N, has been fabricated by polymerization of 2,3-diaminophenazine and used to fabricate a field-effect transistor device with an on/off current ratio reaching 5.5E10 (Adv.…

We describe the synthesis and single molecule electrical transport properties of a molecular wire containing a ${\pi}$-extended tetrathiafulvalene (exTTF) group and its charge-transfer complex with F4TCNQ. We form single molecule junctions…

We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as…

Using first-principle many-body perturbation theory, we investigate the optical properties of 8- borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the…

The adsorption of pentacene on Cu(221), Cu(511) and Cu(911) is investigated using density functional theory (DFT) with the self-consistent inclusion of van der Waals (vdW) interactions. Cu(211) is a vicinal of Cu(111) while Cu(511) and…

The molecular mechanisms by which organic additives such as saccharin control microstructure in nickel electrodeposition remain inadequately understood, particularly the role of the intense interfacial electric field. This study employs…

We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…