Excursions of the Fermi Level from the HOMO-LUMO Gap in Finite Systems

Sohlberg, Karl; Vedova-Brook, Natalie

doi:10.1166/jctn.2004.023

Cited by 12 publications

(16 citation statements)

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“…The energy gap is obtained as the difference between HOMO-LUMO energies. 30 To validate our models we have determined the cohesion energy, in a similar fashion as done for the cases of naphthalene (C 16 H 10 ; which is composed of two hexagons), pyrene (C 10 H 8 ; which is composed of four hexagons), coronene (C 24 H 12 ; which is composed of seven hexagons) and the cluster C 55 H 18 (which is composed of 19 hexagons). In all cases we have obtained an energy of 3.82 a.u./atom, therefore we may claim that the size system we have employed is the appropriate one.…”

Section: Methodological Toolsmentioning

confidence: 99%

Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol

Anota¹,

Castro²,

Cocoletzi³

2013

j comput theor nanosci

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This work is devoted to analyzing the graphanol sheet electronic and atomic structure using the density functional theory. The exchange-correlation energy is treated according to the local density approximation in the Perdew-Wang (LDA-PWC) formalism. The bases are numerical orbitals, DNP, which take into account polarization. The graphanol sheets are considered in the armchair model with circular shape having the chemical composition [C 54 H 18 + (OH) 4 + H 4 ]. Vacancies are investigated using the cluster [C 54−X H 18 + (OH) 4 + H 4 ; X = 1 2] and the doping effects are studied in the chemical composition [C 53 NH 18 + (OH) 4 + H 4 ]. To determine the structural stability we apply the minimum energy and non-complex vibration frequencies requirements. Results show that the structure stability of the graphanol sheets is reached when lattice defects are present, namely carbon mono and di-vacancies, with semimetal electronic characteristics and polarity in the range 4.59 and 3.89 D. In both atomic configurations partial reconstructions are obtained. In the doping by the substitution with a nitrogen atom the sheet exhibits also a semimetal behavior with high polarity but structurally non stable.

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Section: Methodological Toolsmentioning

confidence: 99%

Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol

Anota¹,

Castro²,

Cocoletzi³

2013

j comput theor nanosci

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“…According to hypothesis, in an electronic circuit Fermi level of the electrode contact lies approximately in the middle of the HLG [35][36][37][38][39][40].…”

Section: Potential Barrier For the Electron Transfermentioning

confidence: 99%

Theoretical Study of the Electron Transport through Aromatic Molecular Wires with Different Aromatic Rings

Bayat

Taghizadeh

2018

Acta Phys. Pol. A

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Designing molecular systems for molecular electronics or for solar energy conversion that are capable of moving charge efficiently over long distances through molecular bridges requires a fundamental understanding of electron transport in donor-bridge-acceptor systems. In this paper theoretical investigation was performed on electron transport properties of 4-amino 4-nitro biphenyl (DBA-based molecule that was sandwiched between two gold surfaces). Dependence of the molecular electronic structure of the gold-molecule complex on the external electric field was studied, too. On the other hand, the electronic conduction was analyzed from the change in the shape of molecular orbital and the evolution of the highest occupied-lowest occupied molecular orbitals gap of the gold-molecule complex under the influence of the electric field. Values of potential barrier that were determined experimentally and the obtained results are reported in this paper.

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“…De Moura et al 12 examined the nature of electronic states in a tight-binding one-dimensional model with the on-site energies exhibiting long-range correlated disorder and nonrandom hopping amplitudes, which causes an Anderson-like insulator-metal transition. In addition, several other contributions in the literature [13][14][15][16][17][18][19] are dedicated to the analysis of the nature of the insulator-metal transition.…”

Section: Introductionmentioning

confidence: 99%

Properties of Charged Defects on Unidimensional Polymers

Leal¹,

Silva²,

Granhen³

et al. 2011

Jnl of Comp & Theo Nano

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In this work is presented a theoretical investigation of the neutral and bipolaronlike ground and excited states of molecules and polymers isoelectronic composed by Polyacetylene, Polyazine and Polyazoethene. The results obtained, utilizing DFT and ab initio methodologies, reveal that a very good defects description can be important in the investigation of insulator-metal transition of quasiunidimensional polymers indicating metallic behavior around the Fermi level as mechanism of conductivity of polymers. This result is consistent with experimental data and do not anticipate by Su-Schrieffer-Heeger (SSH) methodology. Our results are consistent with significant features as a nanodevice and can be summarized as: (i) it could be used as single directional molecular rectifier with a conformational geometry with small lead coupling; (ii) our non-equilibrium green function simulation present that Polyacetylene, Polyazine and Polyazoethene could rectified without gate current; (iv) based on properties of bonds type ( / , it can be utilized to design devices with applications in molecular electronics.

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Excursions of the Fermi Level from the HOMO-LUMO Gap in Finite Systems

Cited by 12 publications

References 0 publications

Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol

Theoretical Investigation of the Influence of Point Defects on the Electronic Properties of Graphanol

Theoretical Study of the Electron Transport through Aromatic Molecular Wires with Different Aromatic Rings

Properties of Charged Defects on Unidimensional Polymers

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