An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor
文献情報
Ángel Martín Pendás, José Manuel Guevara-Vela, Daniel Menéndez Crespo, Aurora Costales, Evelio Francisco
While the modern theory of the insulating state shows that the conducting or insulating properties of a system can be extracted solely from the ground state properties via the so-called localization tensor (LT), no chemical reading of this important quantity has ever been offered. Here, a remarkable link between the LT and the bond orders as described by the delocalization indices (DIs) of chemical bonding theory is reported. This is achieved through a real space partition of the LT into intra- and interatomic contributions. We show that the convergence or divergence of the LT in the thermodynamic limit, which signals the insulating or conducting nature of an extended system, respectively, can be nailed down to DIs. This allows for the exploitation of traditional chemical intuition to identify essential and spectator atomic groups in determining electrical conductivity. The thermodynamic limit of the LT is controlled by the spatial decay rate of the interatomic DIs, exponential in insulators and power-law in conductors. Computational data of a few selected toy systems corroborate our results.
関連文献
How to regulate energy levels and hole mobility of spiro-type hole transport materials in perovskite solar cells
Wei-Jie Chi, Ping-Ping Sun, Ze-Sheng Li
DOI: 10.1039/C6CP03316D
Structural and electronic features of small hybrid organic–inorganic halide perovskite clusters: a theoretical analysis
Giacomo Giorgi, Tomohiro Yoshihara
DOI: 10.1039/C6CP03193E
Wetting behavior of water on silicon carbide polar surfaces
Y. F. Huang, D. Gan, J. Y. Xu, H. Li, G. Wang
DOI: 10.1039/C6CP04686J
An efficient perovskite solar cell with symmetrical Zn(ii) phthalocyanine infiltrated buffering porous Al2O3 as the hybrid interfacial hole-transporting layer
P. Gao, K. T. Cho, A. Abate, G. Grancini, P. Y. Reddy, M. Srivasu, M. Adachi, A. Suzuki, K. Tsuchimoto, M. Grätzel, Mohammad Khaja Nazeeruddin
DOI: 10.1039/C6CP03396B
Temperature dependence of the reaction of anti-CH3CHOO with water vapor
Chun-Hung Chang, Kaito Takahashi
DOI: 10.1039/C6CP05171E
Distinctive electron transport on pyridine-linked molecular junctions with narrow monolayer graphene nanoribbon electrodes compared with metal electrodes and graphene electrodes
Jie Li, Tao Li, Yi Zhou, Weikang Wu, Leining Zhang, Hui Li
DOI: 10.1039/C6CP05007G
Effect of caffeic acid adsorption in controlling the morphology of gold nanoparticles: role of surface coverage and functional groups
Kyeounghak Kim, Jeong Woo Han
DOI: 10.1039/C6CP04122A
Helium droplet infrared spectroscopy of glycine and glycine–water aggregates
Matin Kaufmann, Daniel Leicht, Raffael Schwan, Devendra Mani, Gerhard Schwaab, Martina Havenith
DOI: 10.1039/C6CP05042E
Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model
Massimiliano Aschi, Vincenzo Barone, Benedetta Carlotti, Isabella Daidone, Fausto Elisei, Andrea Amadei
DOI: 10.1039/C6CP06167B
Gate-tunable diode-like current rectification and ambipolar transport in multilayer van der Waals ReSe2/WS2 p–n heterojunctions
Shengxue Yang, Wenqi Xiong, Congxin Xia, Hui Cai, Bin Chen, Xiaoting Wang, Xinzheng Zhang, Zhongming Wei, Sefaattin Tongay, Jingbo Li
DOI: 10.1039/C6CP04752A
こちらもおすすめ
4'-ブロモビフェニル-3-メトークシーディ.ActionBarはどのように保存すればよいですか?
4'-ブロモビフェニル-3-メトークシーディ.ActionBarは、冷暗所で、直射日光を避け、密栓の容器に保存し、遠隔場所に保管してください。温度は常温(0〜2...
2-異丙基フェニルヒドラジン塩酸塩とは何ですか?
2-異丙基フェニルヒドラジン塩酸塩は、CAS番号58928-82-8を有する化合物で、構造式はC11H14N2HClです。これは塩基性化合物であり、水に溶けやす...
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンを取り扱う際の実験室安全事項は何ですか?
5-(4-クロロフェニル)-4H-1,2,4-三氮唑-3-アミンは取り扱いに注意が必要です。PPEとして防塵マスク、ゴーグル、手袋を使用し、ドラフトチャンバーを...
去甲基雷贝拉唑硫醚はどのように合成されますか?
去甲基雷贝拉唑硫醚は、ベンジミダゾール硫化物と3-メチル-4-ピリジノールの反応によって合成されます。具体的には、2-チオキシドベンジミダゾールと3-メチル-4...
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは安全ですか?
2-ブロモ-5-フロロ-N-(2-フェノールメチル)ベンゼンウレアは、毒性や刺激性の実験データに基づき、適切な取扱いと防護措置を講じることで安全に使用できます。...
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚の物理化学的性質は何ですか?
対甲苯磺酸酯-四聚乙二醇-四氢吡喃醚のCAS番号は86259-89-4です。この化合物は無色の液体で、分子量は約724.8です。高濃度では溶血性が報告されており...
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環はどのように保存すればよいですか?
2-(3-(二氟甲基)-4-氟苯基)-4,4,5,5-四甲基-1,3,2-二噁硼戊環は、室温で暗い場所に保管し、直射日光から遠ざけ、容器は密閉状態で保存してくだ...
6-アミノ-5-クロロ-2-シクロプロピルピリミジンカルボン酸の代替品はありますか?
この化合物の代替品には、ピロリミジン酸やその類似物、またピロリミジンカルボン酸の他の異性体があります。これらの代替品は、特定の化学反応や目的に応じて選択すること...
5-クロロベンゾ[1,3]二オキセイン-4-アミンに適用される法規ガイドラインは何ですか?
5-クロロベンゾ[1,3]二オキセイン-4-アミンはCAS番号379228-45-2に該当します。この化合物はGHS分類でH314(接触により急性毒性がある)と...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![(1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure (1R)-N-((1R)-1-Phenylethyl)-1-[4-(tert-butyldimethylsilyloxymethyl)cyclohexyl]ethan-1-amine structure](https://static.chemtradehub.com/structs/672/672314-45-3-47ef.webp)



![19-[Chloro(dideuterio)methyl]-19-deuterio-20,20-dideuteriooxyoctatriacontane-18,21-dione structure 19-[Chloro(dideuterio)methyl]-19-deuterio-20,20-dideuteriooxyoctatriacontane-18,21-dione structure](https://static.chemtradehub.com/structs/124/1246818-85-8-6244.webp)