Comprehensive investigation of the electronic excitation of W(CO)₆ by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV

• Mónica Mendes,
• Khrystyna Regeta,
• Filipe Ferreira da Silva,
• Nykola C. Jones,
• Søren Vrønning Hoffmann,
• Gustavo García,
• Chantal Daniel and
• Paulo Limão-Vieira

Beilstein J. Nanotechnol. 2017, 8, 2208–2218, doi:10.3762/bjnano.8.220

• based on the 80 lowest excited states has been computed by means of time-dependent density functional theory (TDDFT) [39][40]. Spin–orbit coupling (SOC) effects have been applied as a perturbation to obtain the “spin–orbit” states. All calculations have been performed in vacuum with the ADF2013 code [41

• -dependent density functional theory (TDDFT) calculations [15], and electron momentum spectroscopy calculations [16] have been carried out. Other relevant studies include DFT calculations on the structure of W(CO)6 and its behaviour in infrared spectroscopy [17], as well as Raman [18] and infrared [18][19

• range of 125–350 nm [1][2][3][4][5], and electron energy loss [6][7][8], photoelectron [9][10], photoionisation [11] and electron momentum [12][13] spectroscopy. In theoretical studies, Dirac-scattered-wave (DSW) calculations [14], molecular orbital energy level calculations [2], relativistic time

Electronic structure, transport, and collective effects in molecular layered systems

• Torsten Hahn,
• Tim Ludwig,
• Carsten Timm and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 2094–2105, doi:10.3762/bjnano.8.209

• DFT, which is a method for the ground state. In principle, excited states and time-dependent effects can be treated using time-dependent density functional theory and time-dependent current density functional theory [36][37]. However, this is complicated by the lack of good approximate exchange

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

• Cristian Vacacela Gomez,
• Michele Pisarra,
• Mario Gravina and
• Antonello Sindona

Beilstein J. Nanotechnol. 2017, 8, 172–182, doi:10.3762/bjnano.8.18

• width, chirality and unit-cell length of each ribbon, as well as the in-plane vacuum distance between two contiguous ribbons. Our predictions, based on time-dependent density functional theory, in the random phase approximation, are expected to be of immediate help for measurements of plasmonic features

• in nanoscale architectures of nanoribbon devices. Keywords: graphene nanoribbons; plasmonics; time-dependent density functional theory; Introduction Quantized, coherent and collective density fluctuations of the valence electrons in low-dimensional nanostructures, better known as plasmons, have